(4aS,6aR,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a,13-diol

C29H46O2 — CID 25101796

IUPAC(4aS,6aR,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a,13-diol
SMILESCC1(C)CC[C@]2(O)CC[C@@]3(C)C(=CC(O)C4[C@@]5(C)CC=CC(C)(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C29H46O2/c1-24(2)13-15-29(31)16-14-27(6)19(20(29)18-24)17-21(30)23-26(5)11-8-10-25(3,4)22(26)9-12-28(23,27)7/h8,10,17,20-23,30-31H,9,11-16,18H2,1-7H3/t20?,21?,22?,23?,26-,27-,28+,29-/m0/s1
InChIKeyVPXGPOBPQABYQS-ZZVQRWICSA-N
MW426.69 g/mol
LogP6.67
Rot. Bonds

About (4aS,6aR,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a,13-diol

(4aS,6aR,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a,13-diol (PubChem CID 25101796) has the molecular formula C29H46O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is (4aS,6aR,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a,13-diol.

Molecular Properties

Compound Name(4aS,6aR,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a,13-diol
PubChem CID25101796
Molecular FormulaC29H46O2
Molecular Weight426.69 g/mol
Exact Mass426.35
IUPAC Name(4aS,6aR,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a,13-diol
SMILESCC1(C)CC[C@]2(O)CC[C@@]3(C)C(=CC(O)C4[C@@]5(C)CC=CC(C)(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C29H46O2/c1-24(2)13-15-29(31)16-14-27(6)19(20(29)18-24)17-21(30)23-26(5)11-8-10-25(3,4)22(26)9-12-28(23,27)7/h8,10,17,20-23,30-31H,9,11-16,18H2,1-7H3/t20?,21?,22?,23?,26-,27-,28+,29-/m0/s1
InChIKeyVPXGPOBPQABYQS-ZZVQRWICSA-N
XLogP6.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,6aR,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a,13-diol with MolForge

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Related Compounds

(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
(4aS,6aR,6aS,6bR,10R,11R,12aS,13S,14bR)-10,11,13-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 91518269
[(6aR,6bS,8aR,14R,14bS)-14-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 58503117
(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
(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
[(1R,3S,4aR,6aR,6bS,8aR,12aR,14R,14aR,14bS)-1,14-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 162989001
(4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,14-diol
CID 162968003
(2S,4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid
CID 15756427
1,10,11,13-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162975922
(3S,4aS,6aS,6bR,8S,8aS,11R,12S,12aS,14S,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8,14-triol
CID 163081063
(4aS,6aR,6aS,6bR,8aR,10R,12aS,13R,14bS)-10-hydroxy-13-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 53493584

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a,13-diol?
The IUPAC name of (4aS,6aR,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a,13-diol (CID 25101796) is (4aS,6aR,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a,13-diol.
What is the SMILES notation for (4aS,6aR,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a,13-diol?
The canonical SMILES for (4aS,6aR,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a,13-diol is CC1(C)CC[C@]2(O)CC[C@@]3(C)C(=CC(O)C4[C@@]5(C)CC=CC(C)(C)C5CC[C@]43C)C2C1.
What is the InChIKey of (4aS,6aR,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a,13-diol?
The InChIKey is VPXGPOBPQABYQS-ZZVQRWICSA-N. The full InChI is InChI=1S/C29H46O2/c1-24(2)13-15-29(31)16-14-27(6)19(20(29)18-24)17-21(30)23-26(5)11-8-10-25(3,4)22(26)9-12-28(23,27)7/h8,10,17,20-23,30-31H,9,11-16,18H2,1-7H3/t20?,21?,22?,23?,26-,27-,28+,29-/m0/s1.
What are the key properties of (4aS,6aR,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a,13-diol?
(4aS,6aR,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a,13-diol has a molecular weight of 426.69 g/mol, XLogP of 6.67, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a,13-diol is sourced from PubChem (CID 25101796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).