[(1S,2R,4aR,6aR,6aS,6bR,8aS,12aS,14aR,14bS)-14-hydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-6a-yl]methanediol

C30H52O3 — CID 174872742

IUPAC[(1S,2R,4aR,6aR,6aS,6bR,8aS,12aS,14aR,14bS)-14-hydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-6a-yl]methanediol
SMILESC[C@@H]1[C@H]2[C@H]3C(O)C[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C(O)O)CC[C@@]2(C)CC[C@H]1C
InChIInChI=1S/C30H52O3/c1-18-9-13-27(5)15-16-30(25(32)33)24(23(27)19(18)2)20(31)17-22-28(6)12-8-11-26(3,4)21(28)10-14-29(22,30)7/h18-25,31-33H,8-17H2,1-7H3/t18-,19+,20?,21+,22-,23+,24-,27-,28+,29-,30-/m1/s1
InChIKeyUYDVVKUIOBYGTL-AKYHZDSQSA-N
MW460.74 g/mol
LogP6.40
Rot. Bonds1

About [(1S,2R,4aR,6aR,6aS,6bR,8aS,12aS,14aR,14bS)-14-hydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-6a-yl]methanediol

[(1S,2R,4aR,6aR,6aS,6bR,8aS,12aS,14aR,14bS)-14-hydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-6a-yl]methanediol (PubChem CID 174872742) has the molecular formula C30H52O3 and a molecular weight of 460.74 g/mol. Its IUPAC name is [(1S,2R,4aR,6aR,6aS,6bR,8aS,12aS,14aR,14bS)-14-hydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-6a-yl]methanediol.

Molecular Properties

Compound Name[(1S,2R,4aR,6aR,6aS,6bR,8aS,12aS,14aR,14bS)-14-hydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-6a-yl]methanediol
PubChem CID174872742
Molecular FormulaC30H52O3
Molecular Weight460.74 g/mol
Exact Mass460.39
IUPAC Name[(1S,2R,4aR,6aR,6aS,6bR,8aS,12aS,14aR,14bS)-14-hydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-6a-yl]methanediol
SMILESC[C@@H]1[C@H]2[C@H]3C(O)C[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C(O)O)CC[C@@]2(C)CC[C@H]1C
InChIInChI=1S/C30H52O3/c1-18-9-13-27(5)15-16-30(25(32)33)24(23(27)19(18)2)20(31)17-22-28(6)12-8-11-26(3,4)21(28)10-14-29(22,30)7/h18-25,31-33H,8-17H2,1-7H3/t18-,19+,20?,21+,22-,23+,24-,27-,28+,29-,30-/m1/s1
InChIKeyUYDVVKUIOBYGTL-AKYHZDSQSA-N
XLogP6.40
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1S,2R,4aR,6aR,6aS,6bR,8aS,12aS,14aR,14bS)-14-hydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-6a-yl]methanediol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4aR,6aR,6aS,6bR,8aS,12aS,14aR,14bS)-14-hydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-6a-yl]methanediol?
The IUPAC name of [(1S,2R,4aR,6aR,6aS,6bR,8aS,12aS,14aR,14bS)-14-hydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-6a-yl]methanediol (CID 174872742) is [(1S,2R,4aR,6aR,6aS,6bR,8aS,12aS,14aR,14bS)-14-hydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-6a-yl]methanediol.
What is the SMILES notation for [(1S,2R,4aR,6aR,6aS,6bR,8aS,12aS,14aR,14bS)-14-hydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-6a-yl]methanediol?
The canonical SMILES for [(1S,2R,4aR,6aR,6aS,6bR,8aS,12aS,14aR,14bS)-14-hydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-6a-yl]methanediol is C[C@@H]1[C@H]2[C@H]3C(O)C[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C(O)O)CC[C@@]2(C)CC[C@H]1C.
What is the InChIKey of [(1S,2R,4aR,6aR,6aS,6bR,8aS,12aS,14aR,14bS)-14-hydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-6a-yl]methanediol?
The InChIKey is UYDVVKUIOBYGTL-AKYHZDSQSA-N. The full InChI is InChI=1S/C30H52O3/c1-18-9-13-27(5)15-16-30(25(32)33)24(23(27)19(18)2)20(31)17-22-28(6)12-8-11-26(3,4)21(28)10-14-29(22,30)7/h18-25,31-33H,8-17H2,1-7H3/t18-,19+,20?,21+,22-,23+,24-,27-,28+,29-,30-/m1/s1.
What are the key properties of [(1S,2R,4aR,6aR,6aS,6bR,8aS,12aS,14aR,14bS)-14-hydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-6a-yl]methanediol?
[(1S,2R,4aR,6aR,6aS,6bR,8aS,12aS,14aR,14bS)-14-hydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-6a-yl]methanediol has a molecular weight of 460.74 g/mol, XLogP of 6.40, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4aR,6aR,6aS,6bR,8aS,12aS,14aR,14bS)-14-hydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-6a-yl]methanediol is sourced from PubChem (CID 174872742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).