(2S,4aR,6aR,6aR,6bR,8aR,10S,12aS,14bS)-6a-amino-10,13-dihydroxy-2,4a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

C29H47NO4 — CID 146577086

IUPAC(2S,4aR,6aR,6aR,6bR,8aR,10S,12aS,14bS)-6a-amino-10,13-dihydroxy-2,4a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(N)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C29H47NO4/c1-24(2)20-7-10-28(6)22(27(20,5)9-8-21(24)32)19(31)15-17-18-16-26(4,23(33)34)12-11-25(18,3)13-14-29(17,28)30/h15,18-22,31-32H,7-14,16,30H2,1-6H3,(H,33,34)/t18-,19?,20+,21+,22-,25-,26+,27+,28-,29+/m1/s1
InChIKeyDOKSJRUWJLQRLX-HLKVIAPJSA-N
MW473.70 g/mol
LogP4.90
Rot. Bonds1

About (2S,4aR,6aR,6aR,6bR,8aR,10S,12aS,14bS)-6a-amino-10,13-dihydroxy-2,4a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

(2S,4aR,6aR,6aR,6bR,8aR,10S,12aS,14bS)-6a-amino-10,13-dihydroxy-2,4a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid (PubChem CID 146577086) has the molecular formula C29H47NO4 and a molecular weight of 473.70 g/mol. Its IUPAC name is (2S,4aR,6aR,6aR,6bR,8aR,10S,12aS,14bS)-6a-amino-10,13-dihydroxy-2,4a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4aR,6aR,6aR,6bR,8aR,10S,12aS,14bS)-6a-amino-10,13-dihydroxy-2,4a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
PubChem CID146577086
Molecular FormulaC29H47NO4
Molecular Weight473.70 g/mol
Exact Mass473.35
IUPAC Name(2S,4aR,6aR,6aR,6bR,8aR,10S,12aS,14bS)-6a-amino-10,13-dihydroxy-2,4a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(N)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C29H47NO4/c1-24(2)20-7-10-28(6)22(27(20,5)9-8-21(24)32)19(31)15-17-18-16-26(4,23(33)34)12-11-25(18,3)13-14-29(17,28)30/h15,18-22,31-32H,7-14,16,30H2,1-6H3,(H,33,34)/t18-,19?,20+,21+,22-,25-,26+,27+,28-,29+/m1/s1
InChIKeyDOKSJRUWJLQRLX-HLKVIAPJSA-N
XLogP4.90
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.70
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,4aR,6aR,6aR,6bR,8aR,10S,12aS,14bS)-6a-amino-10,13-dihydroxy-2,4a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid with MolForge

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Related Compounds

(2S,4aS,6aR,6aS,6bR,10S,12aS)-10,13-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 155223772
(2S,4aS,6aR,6bR,8aR,10S,12aS,14bS)-10,13-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 16745531
(3S,4aR,6aR,6bR,8aS,11S,12aS,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,14-diol
CID 16745530
(2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 22210162
(2S,4aS,6aR,6aR,6bS,8aR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 51714313
(3S,6aR,6bS,8aR,14R,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,14-diol
CID 90657943
(2S,4aS,6aR,6aS,6bR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 23426892
(6aR,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 67197437
(2R,4aR,6aS,6aR,6bS,8aS,10R,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 170851295
(2S,4aR,6bS,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 16757767
(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 18530175
(2S,4aS,6aR,6aS,6bR,8aS,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 97182165

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,6aR,6aR,6bR,8aR,10S,12aS,14bS)-6a-amino-10,13-dihydroxy-2,4a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid?
The IUPAC name of (2S,4aR,6aR,6aR,6bR,8aR,10S,12aS,14bS)-6a-amino-10,13-dihydroxy-2,4a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid (CID 146577086) is (2S,4aR,6aR,6aR,6bR,8aR,10S,12aS,14bS)-6a-amino-10,13-dihydroxy-2,4a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid.
What is the SMILES notation for (2S,4aR,6aR,6aR,6bR,8aR,10S,12aS,14bS)-6a-amino-10,13-dihydroxy-2,4a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid?
The canonical SMILES for (2S,4aR,6aR,6aR,6bR,8aR,10S,12aS,14bS)-6a-amino-10,13-dihydroxy-2,4a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid is CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(N)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (2S,4aR,6aR,6aR,6bR,8aR,10S,12aS,14bS)-6a-amino-10,13-dihydroxy-2,4a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid?
The InChIKey is DOKSJRUWJLQRLX-HLKVIAPJSA-N. The full InChI is InChI=1S/C29H47NO4/c1-24(2)20-7-10-28(6)22(27(20,5)9-8-21(24)32)19(31)15-17-18-16-26(4,23(33)34)12-11-25(18,3)13-14-29(17,28)30/h15,18-22,31-32H,7-14,16,30H2,1-6H3,(H,33,34)/t18-,19?,20+,21+,22-,25-,26+,27+,28-,29+/m1/s1.
What are the key properties of (2S,4aR,6aR,6aR,6bR,8aR,10S,12aS,14bS)-6a-amino-10,13-dihydroxy-2,4a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid?
(2S,4aR,6aR,6aR,6bR,8aR,10S,12aS,14bS)-6a-amino-10,13-dihydroxy-2,4a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid has a molecular weight of 473.70 g/mol, XLogP of 4.90, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,6aR,6aR,6bR,8aR,10S,12aS,14bS)-6a-amino-10,13-dihydroxy-2,4a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid is sourced from PubChem (CID 146577086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).