(3S,3aS,4Z,6S,8E,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6,12-triol

C20H34O3 — CID 162892876

IUPAC(3S,3aS,4Z,6S,8E,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6,12-triol
SMILESC/C1=C\CC[C@@](C)(O)[C@@H]2CC[C@](C)(O)[C@H]2/C=C(/C(C)C)[C@@H](O)C1
InChIInChI=1S/C20H34O3/c1-13(2)15-12-17-16(8-10-20(17,5)23)19(4,22)9-6-7-14(3)11-18(15)21/h7,12-13,16-18,21-23H,6,8-11H2,1-5H3/b14-7+,15-12-/t16-,17+,18+,19-,20+/m1/s1
InChIKeyJZJHWIXAXMORLY-SOCNZVHLSA-N
MW322.49 g/mol
LogP3.59
Rot. Bonds1

About (3S,3aS,4Z,6S,8E,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6,12-triol

(3S,3aS,4Z,6S,8E,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6,12-triol (PubChem CID 162892876) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (3S,3aS,4Z,6S,8E,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6,12-triol.

Molecular Properties

Compound Name(3S,3aS,4Z,6S,8E,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6,12-triol
PubChem CID162892876
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(3S,3aS,4Z,6S,8E,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6,12-triol
SMILESC/C1=C\CC[C@@](C)(O)[C@@H]2CC[C@](C)(O)[C@H]2/C=C(/C(C)C)[C@@H](O)C1
InChIInChI=1S/C20H34O3/c1-13(2)15-12-17-16(8-10-20(17,5)23)19(4,22)9-6-7-14(3)11-18(15)21/h7,12-13,16-18,21-23H,6,8-11H2,1-5H3/b14-7+,15-12-/t16-,17+,18+,19-,20+/m1/s1
InChIKeyJZJHWIXAXMORLY-SOCNZVHLSA-N
XLogP3.59
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3aS,4Z,6S,8E,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6,12-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4Z,6S,8E,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6,12-triol?
The IUPAC name of (3S,3aS,4Z,6S,8E,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6,12-triol (CID 162892876) is (3S,3aS,4Z,6S,8E,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6,12-triol.
What is the SMILES notation for (3S,3aS,4Z,6S,8E,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6,12-triol?
The canonical SMILES for (3S,3aS,4Z,6S,8E,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6,12-triol is C/C1=C\CC[C@@](C)(O)[C@@H]2CC[C@](C)(O)[C@H]2/C=C(/C(C)C)[C@@H](O)C1.
What is the InChIKey of (3S,3aS,4Z,6S,8E,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6,12-triol?
The InChIKey is JZJHWIXAXMORLY-SOCNZVHLSA-N. The full InChI is InChI=1S/C20H34O3/c1-13(2)15-12-17-16(8-10-20(17,5)23)19(4,22)9-6-7-14(3)11-18(15)21/h7,12-13,16-18,21-23H,6,8-11H2,1-5H3/b14-7+,15-12-/t16-,17+,18+,19-,20+/m1/s1.
What are the key properties of (3S,3aS,4Z,6S,8E,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6,12-triol?
(3S,3aS,4Z,6S,8E,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6,12-triol has a molecular weight of 322.49 g/mol, XLogP of 3.59, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4Z,6S,8E,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6,12-triol is sourced from PubChem (CID 162892876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).