[(3R,4R,4aR,5R,6aS,6bR,9S,10S,12aR)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl hexanoate;ethane;propane

C90H212O8 — CID 161190966

About [(3R,4R,4aR,5R,6aS,6bR,9S,10S,12aR)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl hexanoate;ethane;propane

[(3R,4R,4aR,5R,6aS,6bR,9S,10S,12aR)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl hexanoate;ethane;propane (PubChem CID 161190966) has the molecular formula C90H212O8 and a molecular weight of 1422.68 g/mol. Its IUPAC name is [(3R,4R,4aR,5R,6aS,6bR,9S,10S,12aR)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl hexanoate;ethane;propane.

Molecular Properties

• Compound Name: [(3R,4R,4aR,5R,6aS,6bR,9S,10S,12aR)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl hexanoate;ethane;propane
• PubChem CID: 161190966
• Molecular Formula: C90H212O8
• Molecular Weight: 1422.68 g/mol
• Exact Mass: 1421.62
• IUPAC Name: [(3R,4R,4aR,5R,6aS,6bR,9S,10S,12aR)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl hexanoate;ethane;propane
• SMILES: C/C=C(\C)C(=O)OC[C@]1(C)C2CC[C@]3(C)C(CC=C4C5CC(C)(C)[C@@H](O)[C@H](O)[C@]5(COC(=O)CCCCC)[C@H](O)C[C@]43C)[C@@]2(C)CC[C@@H]1O.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC
• InChI: InChI=1S/C41H66O8.C3H8.23C2H6/c1-10-12-13-14-32(44)48-24-41-27(21-36(4,5)33(45)34(41)46)26-15-16-29-37(6)19-18-30(42)38(7,23-49-35(47)25(3)11-2)28(37)17-20-39(29,8)40(26,9)22-31(41)43;1-3-2;23*1-2/h11,15,27-31,33-34,42-43,45-46H,10,12-14,16-24H2,1-9H3;3H2,1-2H3;23*1-2H3/b25-11+;;;;;;;;;;;;;;;;;;;;;;;;/t27?,28?,29?,30-,31+,33-,34-,37-,38+,39+,40+,41-;;;;;;;;;;;;;;;;;;;;;;;;/m0......................../s1
• InChIKey: UTSGHDRRIGTCSO-DMZFOABYSA-N
• XLogP: 31.69
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1422.68
LogP ≤ 5	31.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [(3R,4R,4aR,5R,6aS,6bR,9S,10S,12aR)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl hexanoate;ethane;propane?

The IUPAC name of [(3R,4R,4aR,5R,6aS,6bR,9S,10S,12aR)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl hexanoate;ethane;propane (CID 161190966) is [(3R,4R,4aR,5R,6aS,6bR,9S,10S,12aR)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl hexanoate;ethane;propane.

What is the SMILES notation for [(3R,4R,4aR,5R,6aS,6bR,9S,10S,12aR)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl hexanoate;ethane;propane?

The canonical SMILES for [(3R,4R,4aR,5R,6aS,6bR,9S,10S,12aR)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl hexanoate;ethane;propane is C/C=C(\C)C(=O)OC[C@]1(C)C2CC[C@]3(C)C(CC=C4C5CC(C)(C)[C@@H](O)[C@H](O)[C@]5(COC(=O)CCCCC)[C@H](O)C[C@]43C)[C@@]2(C)CC[C@@H]1O.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC.

What is the InChIKey of [(3R,4R,4aR,5R,6aS,6bR,9S,10S,12aR)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl hexanoate;ethane;propane?

The InChIKey is UTSGHDRRIGTCSO-DMZFOABYSA-N. The full InChI is InChI=1S/C41H66O8.C3H8.23C2H6/c1-10-12-13-14-32(44)48-24-41-27(21-36(4,5)33(45)34(41)46)26-15-16-29-37(6)19-18-30(42)38(7,23-49-35(47)25(3)11-2)28(37)17-20-39(29,8)40(26,9)22-31(41)43;1-3-2;23*1-2/h11,15,27-31,33-34,42-43,45-46H,10,12-14,16-24H2,1-9H3;3H2,1-2H3;23*1-2H3/b25-11+;;;;;;;;;;;;;;;;;;;;;;;;/t27?,28?,29?,30-,31+,33-,34-,37-,38+,39+,40+,41-;;;;;;;;;;;;;;;;;;;;;;;;/m0......................../s1.

What are the key properties of [(3R,4R,4aR,5R,6aS,6bR,9S,10S,12aR)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl hexanoate;ethane;propane?

[(3R,4R,4aR,5R,6aS,6bR,9S,10S,12aR)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl hexanoate;ethane;propane has a molecular weight of 1422.68 g/mol, XLogP of 31.69, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,4aR,5R,6aS,6bR,9S,10S,12aR)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl hexanoate;ethane;propane is sourced from PubChem (CID 161190966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).