[(3S,8R,9S,10S,13R,14R,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] butanoate

C27H37ClO5 — CID 124920582

IUPAC[(3S,8R,9S,10S,13R,14R,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] butanoate
SMILESCCCC(=O)O[C@@H]1C=C2C(Cl)=C[C@H]3[C@H]4CC[C@](OC(C)=O)(C(C)=O)[C@]4(C)CC[C@@H]3[C@]2(C)CC1
InChIInChI=1S/C27H37ClO5/c1-6-7-24(31)32-18-8-11-25(4)20-9-12-26(5)21(19(20)15-23(28)22(25)14-18)10-13-27(26,16(2)29)33-17(3)30/h14-15,18-21H,6-13H2,1-5H3/t18-,19+,20-,21+,25-,26+,27-/m0/s1
InChIKeyWMNKNTNQPACBNC-DJZYFREWSA-N
MW477.04 g/mol
LogP5.89
Rot. Bonds5

About [(3S,8R,9S,10S,13R,14R,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] butanoate

[(3S,8R,9S,10S,13R,14R,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] butanoate (PubChem CID 124920582) has the molecular formula C27H37ClO5 and a molecular weight of 477.04 g/mol. Its IUPAC name is [(3S,8R,9S,10S,13R,14R,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] butanoate.

Molecular Properties

Compound Name[(3S,8R,9S,10S,13R,14R,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] butanoate
PubChem CID124920582
Molecular FormulaC27H37ClO5
Molecular Weight477.04 g/mol
Exact Mass476.23
IUPAC Name[(3S,8R,9S,10S,13R,14R,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] butanoate
SMILESCCCC(=O)O[C@@H]1C=C2C(Cl)=C[C@H]3[C@H]4CC[C@](OC(C)=O)(C(C)=O)[C@]4(C)CC[C@@H]3[C@]2(C)CC1
InChIInChI=1S/C27H37ClO5/c1-6-7-24(31)32-18-8-11-25(4)20-9-12-26(5)21(19(20)15-23(28)22(25)14-18)10-13-27(26,16(2)29)33-17(3)30/h14-15,18-21H,6-13H2,1-5H3/t18-,19+,20-,21+,25-,26+,27-/m0/s1
InChIKeyWMNKNTNQPACBNC-DJZYFREWSA-N
XLogP5.89
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.04
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S,8R,9S,10S,13R,14R,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10S,13R,14R,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] butanoate?
The IUPAC name of [(3S,8R,9S,10S,13R,14R,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] butanoate (CID 124920582) is [(3S,8R,9S,10S,13R,14R,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] butanoate.
What is the SMILES notation for [(3S,8R,9S,10S,13R,14R,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] butanoate?
The canonical SMILES for [(3S,8R,9S,10S,13R,14R,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] butanoate is CCCC(=O)O[C@@H]1C=C2C(Cl)=C[C@H]3[C@H]4CC[C@](OC(C)=O)(C(C)=O)[C@]4(C)CC[C@@H]3[C@]2(C)CC1.
What is the InChIKey of [(3S,8R,9S,10S,13R,14R,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] butanoate?
The InChIKey is WMNKNTNQPACBNC-DJZYFREWSA-N. The full InChI is InChI=1S/C27H37ClO5/c1-6-7-24(31)32-18-8-11-25(4)20-9-12-26(5)21(19(20)15-23(28)22(25)14-18)10-13-27(26,16(2)29)33-17(3)30/h14-15,18-21H,6-13H2,1-5H3/t18-,19+,20-,21+,25-,26+,27-/m0/s1.
What are the key properties of [(3S,8R,9S,10S,13R,14R,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] butanoate?
[(3S,8R,9S,10S,13R,14R,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] butanoate has a molecular weight of 477.04 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10S,13R,14R,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] butanoate is sourced from PubChem (CID 124920582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).