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

C26H36O4 — CID 6454502

IUPAC[(8R,9S,13S,14S,17S)-3-butanoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate
SMILESCCCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CCC)CC[C@@H]12
InChIInChI=1S/C26H36O4/c1-4-6-24(27)29-18-9-11-19-17(16-18)8-10-21-20(19)14-15-26(3)22(21)12-13-23(26)30-25(28)7-5-2/h9,11,16,20-23H,4-8,10,12-15H2,1-3H3/t20-,21-,22+,23+,26+/m1/s1
InChIKeyKCWOSNZFDYZBNP-IOCWQACJSA-N
MW412.57 g/mol
LogP5.96
Rot. Bonds6

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

[(8R,9S,13S,14S,17S)-3-butanoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate (PubChem CID 6454502) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-3-butanoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate.

Molecular Properties

Compound Name[(8R,9S,13S,14S,17S)-3-butanoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate
PubChem CID6454502
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name[(8R,9S,13S,14S,17S)-3-butanoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate
SMILESCCCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CCC)CC[C@@H]12
InChIInChI=1S/C26H36O4/c1-4-6-24(27)29-18-9-11-19-17(16-18)8-10-21-20(19)14-15-26(3)22(21)12-13-23(26)30-25(28)7-5-2/h9,11,16,20-23H,4-8,10,12-15H2,1-3H3/t20-,21-,22+,23+,26+/m1/s1
InChIKeyKCWOSNZFDYZBNP-IOCWQACJSA-N
XLogP5.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17S)-3-butanoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate?
The IUPAC name of [(8R,9S,13S,14S,17S)-3-butanoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate (CID 6454502) is [(8R,9S,13S,14S,17S)-3-butanoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate.
What is the SMILES notation for [(8R,9S,13S,14S,17S)-3-butanoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate?
The canonical SMILES for [(8R,9S,13S,14S,17S)-3-butanoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate is CCCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CCC)CC[C@@H]12.
What is the InChIKey of [(8R,9S,13S,14S,17S)-3-butanoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate?
The InChIKey is KCWOSNZFDYZBNP-IOCWQACJSA-N. The full InChI is InChI=1S/C26H36O4/c1-4-6-24(27)29-18-9-11-19-17(16-18)8-10-21-20(19)14-15-26(3)22(21)12-13-23(26)30-25(28)7-5-2/h9,11,16,20-23H,4-8,10,12-15H2,1-3H3/t20-,21-,22+,23+,26+/m1/s1.
What are the key properties of [(8R,9S,13S,14S,17S)-3-butanoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate?
[(8R,9S,13S,14S,17S)-3-butanoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate has a molecular weight of 412.57 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,17S)-3-butanoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate is sourced from PubChem (CID 6454502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).