(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

C30H50O3 — CID 90085308

IUPAC(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
SMILESCC1(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
InChIInChI=1S/C30H50O3/c1-25(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/h16,19-21,23-24,31-33H,8-15,17-18H2,1-7H3/t19-,20+,21-,23-,24-,27-,28+,29+,30+/m0/s1
InChIKeyRHHJPAVOPBWCTR-DFRGITCNSA-N
MW458.73 g/mol
LogP6.11
Rot. Bonds1

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

(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 (PubChem CID 90085308) has the molecular formula C30H50O3 and a molecular weight of 458.73 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.

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
PubChem CID90085308
Molecular FormulaC30H50O3
Molecular Weight458.73 g/mol
Exact Mass458.38
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
SMILESCC1(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
InChIInChI=1S/C30H50O3/c1-25(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/h16,19-21,23-24,31-33H,8-15,17-18H2,1-7H3/t19-,20+,21-,23-,24-,27-,28+,29+,30+/m0/s1
InChIKeyRHHJPAVOPBWCTR-DFRGITCNSA-N
XLogP6.11
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(3R,6aR,6bR,8aS,13S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol
CID 25028111
(3S,4aR,6aR,6aR,6bR,8aS,12aS,13R,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol
CID 10623858
(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
(1S,2R,5R,10S,11R,15S,23R)-5-(3-hydroxypropyl)-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-ol
CID 123286610
(6bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol
CID 143880884
(3S,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol
CID 5319977
(3S,4aR,6aS,6aR,6bS,8aR,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6,6b,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol
CID 11877456
(3S,6aR,8aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 5317209
(3S,4aR,6aR,6bS,8aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 126683483
(6aR,6bS,8aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 146159149
(6aR,6aR,6bR,8aS,12aR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-2,3-diol
CID 91269020
(4aS,6aR,6bS,10S,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-4a-carboxylic acid
CID 22297572

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?
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 (CID 90085308) 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.
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?
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 is 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.
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?
The InChIKey is RHHJPAVOPBWCTR-DFRGITCNSA-N. The full InChI is InChI=1S/C30H50O3/c1-25(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/h16,19-21,23-24,31-33H,8-15,17-18H2,1-7H3/t19-,20+,21-,23-,24-,27-,28+,29+,30+/m0/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?
(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 has a molecular weight of 458.73 g/mol, XLogP of 6.11, 1 rotatable bonds, 3 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 90085308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).