(1R,2Z,4Z,6S,8E,15R,17R,18R)-4-(hydroxymethyl)-8,15-dimethyl-12-methylidene-18-propan-2-ylbicyclo[13.3.0]octadeca-2,4,8-triene-6,17-diol

C25H40O3 — CID 102115080

IUPAC(1R,2Z,4Z,6S,8E,15R,17R,18R)-4-(hydroxymethyl)-8,15-dimethyl-12-methylidene-18-propan-2-ylbicyclo[13.3.0]octadeca-2,4,8-triene-6,17-diol
SMILESC=C1CC/C=C(\C)C[C@H](O)/C=C(CO)/C=C/[C@@H]2[C@@H](C(C)C)[C@H](O)C[C@@]2(C)CC1
InChIInChI=1S/C25H40O3/c1-17(2)24-22-10-9-20(16-26)14-21(27)13-19(4)8-6-7-18(3)11-12-25(22,5)15-23(24)28/h8-10,14,17,21-24,26-28H,3,6-7,11-13,15-16H2,1-2,4-5H3/b10-9+,19-8+,20-14-/t21-,22+,23+,24+,25+/m0/s1
InChIKeyINZNBTRIPSMDBL-JMYFHBEZSA-N
MW388.59 g/mol
LogP4.95
Rot. Bonds2

About (1R,2Z,4Z,6S,8E,15R,17R,18R)-4-(hydroxymethyl)-8,15-dimethyl-12-methylidene-18-propan-2-ylbicyclo[13.3.0]octadeca-2,4,8-triene-6,17-diol

(1R,2Z,4Z,6S,8E,15R,17R,18R)-4-(hydroxymethyl)-8,15-dimethyl-12-methylidene-18-propan-2-ylbicyclo[13.3.0]octadeca-2,4,8-triene-6,17-diol (PubChem CID 102115080) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is (1R,2Z,4Z,6S,8E,15R,17R,18R)-4-(hydroxymethyl)-8,15-dimethyl-12-methylidene-18-propan-2-ylbicyclo[13.3.0]octadeca-2,4,8-triene-6,17-diol.

Molecular Properties

Compound Name(1R,2Z,4Z,6S,8E,15R,17R,18R)-4-(hydroxymethyl)-8,15-dimethyl-12-methylidene-18-propan-2-ylbicyclo[13.3.0]octadeca-2,4,8-triene-6,17-diol
PubChem CID102115080
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Name(1R,2Z,4Z,6S,8E,15R,17R,18R)-4-(hydroxymethyl)-8,15-dimethyl-12-methylidene-18-propan-2-ylbicyclo[13.3.0]octadeca-2,4,8-triene-6,17-diol
SMILESC=C1CC/C=C(\C)C[C@H](O)/C=C(CO)/C=C/[C@@H]2[C@@H](C(C)C)[C@H](O)C[C@@]2(C)CC1
InChIInChI=1S/C25H40O3/c1-17(2)24-22-10-9-20(16-26)14-21(27)13-19(4)8-6-7-18(3)11-12-25(22,5)15-23(24)28/h8-10,14,17,21-24,26-28H,3,6-7,11-13,15-16H2,1-2,4-5H3/b10-9+,19-8+,20-14-/t21-,22+,23+,24+,25+/m0/s1
InChIKeyINZNBTRIPSMDBL-JMYFHBEZSA-N
XLogP4.95
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.59
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2Z,4Z,6S,8E,15R,17R,18R)-4-(hydroxymethyl)-8,15-dimethyl-12-methylidene-18-propan-2-ylbicyclo[13.3.0]octadeca-2,4,8-triene-6,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2Z,4Z,6S,8E,15R,17R,18R)-4-(hydroxymethyl)-8,15-dimethyl-12-methylidene-18-propan-2-ylbicyclo[13.3.0]octadeca-2,4,8-triene-6,17-diol?
The IUPAC name of (1R,2Z,4Z,6S,8E,15R,17R,18R)-4-(hydroxymethyl)-8,15-dimethyl-12-methylidene-18-propan-2-ylbicyclo[13.3.0]octadeca-2,4,8-triene-6,17-diol (CID 102115080) is (1R,2Z,4Z,6S,8E,15R,17R,18R)-4-(hydroxymethyl)-8,15-dimethyl-12-methylidene-18-propan-2-ylbicyclo[13.3.0]octadeca-2,4,8-triene-6,17-diol.
What is the SMILES notation for (1R,2Z,4Z,6S,8E,15R,17R,18R)-4-(hydroxymethyl)-8,15-dimethyl-12-methylidene-18-propan-2-ylbicyclo[13.3.0]octadeca-2,4,8-triene-6,17-diol?
The canonical SMILES for (1R,2Z,4Z,6S,8E,15R,17R,18R)-4-(hydroxymethyl)-8,15-dimethyl-12-methylidene-18-propan-2-ylbicyclo[13.3.0]octadeca-2,4,8-triene-6,17-diol is C=C1CC/C=C(\C)C[C@H](O)/C=C(CO)/C=C/[C@@H]2[C@@H](C(C)C)[C@H](O)C[C@@]2(C)CC1.
What is the InChIKey of (1R,2Z,4Z,6S,8E,15R,17R,18R)-4-(hydroxymethyl)-8,15-dimethyl-12-methylidene-18-propan-2-ylbicyclo[13.3.0]octadeca-2,4,8-triene-6,17-diol?
The InChIKey is INZNBTRIPSMDBL-JMYFHBEZSA-N. The full InChI is InChI=1S/C25H40O3/c1-17(2)24-22-10-9-20(16-26)14-21(27)13-19(4)8-6-7-18(3)11-12-25(22,5)15-23(24)28/h8-10,14,17,21-24,26-28H,3,6-7,11-13,15-16H2,1-2,4-5H3/b10-9+,19-8+,20-14-/t21-,22+,23+,24+,25+/m0/s1.
What are the key properties of (1R,2Z,4Z,6S,8E,15R,17R,18R)-4-(hydroxymethyl)-8,15-dimethyl-12-methylidene-18-propan-2-ylbicyclo[13.3.0]octadeca-2,4,8-triene-6,17-diol?
(1R,2Z,4Z,6S,8E,15R,17R,18R)-4-(hydroxymethyl)-8,15-dimethyl-12-methylidene-18-propan-2-ylbicyclo[13.3.0]octadeca-2,4,8-triene-6,17-diol has a molecular weight of 388.59 g/mol, XLogP of 4.95, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2Z,4Z,6S,8E,15R,17R,18R)-4-(hydroxymethyl)-8,15-dimethyl-12-methylidene-18-propan-2-ylbicyclo[13.3.0]octadeca-2,4,8-triene-6,17-diol is sourced from PubChem (CID 102115080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).