[(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-oct-7-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C28H40O3 — CID 18396193

IUPAC[(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-oct-7-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESC=CCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](OC(C)=O)CC[C@H]3[C@H]12
InChIInChI=1S/C28H40O3/c1-4-5-6-7-8-9-10-20-17-21-18-22(30)11-12-23(21)24-15-16-28(3)25(27(20)24)13-14-26(28)31-19(2)29/h4,11-12,18,20,24-27,30H,1,5-10,13-17H2,2-3H3/t20-,24-,25+,26+,27-,28+/m1/s1
InChIKeyYNJCPHMBPTVJGC-VLHBZWHISA-N
MW424.63 g/mol
LogP6.93
Rot. Bonds8

About [(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-oct-7-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-oct-7-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 18396193) has the molecular formula C28H40O3 and a molecular weight of 424.63 g/mol. Its IUPAC name is [(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-oct-7-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-oct-7-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID18396193
Molecular FormulaC28H40O3
Molecular Weight424.63 g/mol
Exact Mass424.30
IUPAC Name[(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-oct-7-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESC=CCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](OC(C)=O)CC[C@H]3[C@H]12
InChIInChI=1S/C28H40O3/c1-4-5-6-7-8-9-10-20-17-21-18-22(30)11-12-23(21)24-15-16-28(3)25(27(20)24)13-14-26(28)31-19(2)29/h4,11-12,18,20,24-27,30H,1,5-10,13-17H2,2-3H3/t20-,24-,25+,26+,27-,28+/m1/s1
InChIKeyYNJCPHMBPTVJGC-VLHBZWHISA-N
XLogP6.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-oct-7-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-oct-7-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-oct-7-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 18396193) is [(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-oct-7-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-oct-7-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-oct-7-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is C=CCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](OC(C)=O)CC[C@H]3[C@H]12.
What is the InChIKey of [(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-oct-7-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is YNJCPHMBPTVJGC-VLHBZWHISA-N. The full InChI is InChI=1S/C28H40O3/c1-4-5-6-7-8-9-10-20-17-21-18-22(30)11-12-23(21)24-15-16-28(3)25(27(20)24)13-14-26(28)31-19(2)29/h4,11-12,18,20,24-27,30H,1,5-10,13-17H2,2-3H3/t20-,24-,25+,26+,27-,28+/m1/s1.
What are the key properties of [(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-oct-7-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-oct-7-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 424.63 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-oct-7-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 18396193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).