(3S,4aR,6aR,6aS,6bR,8aS,12aS,13R,14bS)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13-tetradecahydropicene-3,13-diol;(4aS,6aR,6bS,8aR,10S,12aS,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicene-4a-carbaldehyde;ethyl (E)-3-[(4aR,6aR,6bS,8aR,10S,12aS,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicen-4a-yl]prop-2-enoate;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate

C125H198O14 — CID 158888422

About (3S,4aR,6aR,6aS,6bR,8aS,12aS,13R,14bS)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13-tetradecahydropicene-3,13-diol;(4aS,6aR,6bS,8aR,10S,12aS,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicene-4a-carbaldehyde;ethyl (E)-3-[(4aR,6aR,6bS,8aR,10S,12aS,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicen-4a-yl]prop-2-enoate;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate

(3S,4aR,6aR,6aS,6bR,8aS,12aS,13R,14bS)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13-tetradecahydropicene-3,13-diol;(4aS,6aR,6bS,8aR,10S,12aS,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicene-4a-carbaldehyde;ethyl (E)-3-[(4aR,6aR,6bS,8aR,10S,12aS,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicen-4a-yl]prop-2-enoate;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate (PubChem CID 158888422) has the molecular formula C125H198O14 and a molecular weight of 1924.94 g/mol. Its IUPAC name is (3S,4aR,6aR,6aS,6bR,8aS,12aS,13R,14bS)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13-tetradecahydropicene-3,13-diol;(4aS,6aR,6bS,8aR,10S,12aS,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicene-4a-carbaldehyde;ethyl (E)-3-[(4aR,6aR,6bS,8aR,10S,12aS,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicen-4a-yl]prop-2-enoate;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: (3S,4aR,6aR,6aS,6bR,8aS,12aS,13R,14bS)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13-tetradecahydropicene-3,13-diol;(4aS,6aR,6bS,8aR,10S,12aS,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicene-4a-carbaldehyde;ethyl (E)-3-[(4aR,6aR,6bS,8aR,10S,12aS,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicen-4a-yl]prop-2-enoate;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate
• PubChem CID: 158888422
• Molecular Formula: C125H198O14
• Molecular Weight: 1924.94 g/mol
• Exact Mass: 1923.48
• IUPAC Name: (3S,4aR,6aR,6aS,6bR,8aS,12aS,13R,14bS)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13-tetradecahydropicene-3,13-diol;(4aS,6aR,6bS,8aR,10S,12aS,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicene-4a-carbaldehyde;ethyl (E)-3-[(4aR,6aR,6bS,8aR,10S,12aS,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicen-4a-yl]prop-2-enoate;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate
• SMILES: CC1(C)CC[C@]2(C=O)CC[C@]3(C)[C@H]([C@H](O)C=C4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.CC1(C)CC[C@]2(CO)CC[C@]3(C)[C@H]([C@H](O)C=C4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.CCOC(=O)/C=C/[C@]12CCC(C)(C)C[C@H]1[C@H]1[C@H](O)C=C3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C34H54O4.C31H46O4.C30H50O3.C30H48O3/c1-9-38-27(37)12-15-34-18-16-29(2,3)21-22(34)28-23(35)20-25-31(6)13-11-26(36)30(4,5)24(31)10-14-32(25,7)33(28,8)17-19-34;1-26(2)13-15-31(25(34)35-8)16-14-30(7)24(19(31)18-26)20(32)17-22-28(5)11-10-23(33)27(3,4)21(28)9-12-29(22,30)6;2*1-25(2)12-14-30(18-31)15-13-29(7)24(19(30)17-25)20(32)16-22-27(5)10-9-23(33)26(3,4)21(27)8-11-28(22,29)6/h12,15,20,22-24,26,28,35-36H,9-11,13-14,16-19,21H2,1-8H3;17,19,21,24H,9-16,18H2,1-8H3;16,19-21,23-24,31-33H,8-15,17-18H2,1-7H3;16,18-21,23-24,32-33H,8-15,17H2,1-7H3/b15-12+;;;/t22-,23+,24-,26-,28-,31-,32+,33+,34+;19-,21-,24-,28-,29+,30+,31-;2*19-,20+,21-,23-,24-,27-,28+,29+,30+/m0000/s1
• InChIKey: JDXLOMDMYMILDW-DIUFAGNNSA-N
• XLogP: 26.38
• TPSA: 245.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1924.94
LogP ≤ 5	26.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6aR,6aS,6bR,8aS,12aS,13R,14bS)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13-tetradecahydropicene-3,13-diol;(4aS,6aR,6bS,8aR,10S,12aS,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicene-4a-carbaldehyde;ethyl (E)-3-[(4aR,6aR,6bS,8aR,10S,12aS,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicen-4a-yl]prop-2-enoate;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate?

The IUPAC name of (3S,4aR,6aR,6aS,6bR,8aS,12aS,13R,14bS)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13-tetradecahydropicene-3,13-diol;(4aS,6aR,6bS,8aR,10S,12aS,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicene-4a-carbaldehyde;ethyl (E)-3-[(4aR,6aR,6bS,8aR,10S,12aS,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicen-4a-yl]prop-2-enoate;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate (CID 158888422) is (3S,4aR,6aR,6aS,6bR,8aS,12aS,13R,14bS)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13-tetradecahydropicene-3,13-diol;(4aS,6aR,6bS,8aR,10S,12aS,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicene-4a-carbaldehyde;ethyl (E)-3-[(4aR,6aR,6bS,8aR,10S,12aS,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicen-4a-yl]prop-2-enoate;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate.

What is the SMILES notation for (3S,4aR,6aR,6aS,6bR,8aS,12aS,13R,14bS)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13-tetradecahydropicene-3,13-diol;(4aS,6aR,6bS,8aR,10S,12aS,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicene-4a-carbaldehyde;ethyl (E)-3-[(4aR,6aR,6bS,8aR,10S,12aS,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicen-4a-yl]prop-2-enoate;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate?

The canonical SMILES for (3S,4aR,6aR,6aS,6bR,8aS,12aS,13R,14bS)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13-tetradecahydropicene-3,13-diol;(4aS,6aR,6bS,8aR,10S,12aS,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicene-4a-carbaldehyde;ethyl (E)-3-[(4aR,6aR,6bS,8aR,10S,12aS,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicen-4a-yl]prop-2-enoate;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate is CC1(C)CC[C@]2(C=O)CC[C@]3(C)[C@H]([C@H](O)C=C4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.CC1(C)CC[C@]2(CO)CC[C@]3(C)[C@H]([C@H](O)C=C4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.CCOC(=O)/C=C/[C@]12CCC(C)(C)C[C@H]1[C@H]1[C@H](O)C=C3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of (3S,4aR,6aR,6aS,6bR,8aS,12aS,13R,14bS)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13-tetradecahydropicene-3,13-diol;(4aS,6aR,6bS,8aR,10S,12aS,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicene-4a-carbaldehyde;ethyl (E)-3-[(4aR,6aR,6bS,8aR,10S,12aS,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicen-4a-yl]prop-2-enoate;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate?

The InChIKey is JDXLOMDMYMILDW-DIUFAGNNSA-N. The full InChI is InChI=1S/C34H54O4.C31H46O4.C30H50O3.C30H48O3/c1-9-38-27(37)12-15-34-18-16-29(2,3)21-22(34)28-23(35)20-25-31(6)13-11-26(36)30(4,5)24(31)10-14-32(25,7)33(28,8)17-19-34;1-26(2)13-15-31(25(34)35-8)16-14-30(7)24(19(31)18-26)20(32)17-22-28(5)11-10-23(33)27(3,4)21(28)9-12-29(22,30)6;2*1-25(2)12-14-30(18-31)15-13-29(7)24(19(30)17-25)20(32)16-22-27(5)10-9-23(33)26(3,4)21(27)8-11-28(22,29)6/h12,15,20,22-24,26,28,35-36H,9-11,13-14,16-19,21H2,1-8H3;17,19,21,24H,9-16,18H2,1-8H3;16,19-21,23-24,31-33H,8-15,17-18H2,1-7H3;16,18-21,23-24,32-33H,8-15,17H2,1-7H3/b15-12+;;;/t22-,23+,24-,26-,28-,31-,32+,33+,34+;19-,21-,24-,28-,29+,30+,31-;2*19-,20+,21-,23-,24-,27-,28+,29+,30+/m0000/s1.

What are the key properties of (3S,4aR,6aR,6aS,6bR,8aS,12aS,13R,14bS)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13-tetradecahydropicene-3,13-diol;(4aS,6aR,6bS,8aR,10S,12aS,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicene-4a-carbaldehyde;ethyl (E)-3-[(4aR,6aR,6bS,8aR,10S,12aS,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicen-4a-yl]prop-2-enoate;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate?

(3S,4aR,6aR,6aS,6bR,8aS,12aS,13R,14bS)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13-tetradecahydropicene-3,13-diol;(4aS,6aR,6bS,8aR,10S,12aS,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicene-4a-carbaldehyde;ethyl (E)-3-[(4aR,6aR,6bS,8aR,10S,12aS,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicen-4a-yl]prop-2-enoate;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate has a molecular weight of 1924.94 g/mol, XLogP of 26.38, 6 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aR,6aR,6aS,6bR,8aS,12aS,13R,14bS)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13-tetradecahydropicene-3,13-diol;(4aS,6aR,6bS,8aR,10S,12aS,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicene-4a-carbaldehyde;ethyl (E)-3-[(4aR,6aR,6bS,8aR,10S,12aS,14R,14aR,14bS)-10,14-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicen-4a-yl]prop-2-enoate;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate is sourced from PubChem (CID 158888422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).