(6S,8S,13S,14S,17R)-17-acetyl-17-hydroxy-6,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C21H28O3 — CID 15085854

IUPAC(6S,8S,13S,14S,17R)-17-acetyl-17-hydroxy-6,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CCC4=C3CC[C@@]21C
InChIInChI=1S/C21H28O3/c1-12-10-18-16(15-5-4-14(23)11-17(12)15)6-8-20(3)19(18)7-9-21(20,24)13(2)22/h11-12,18-19,24H,4-10H2,1-3H3/t12-,18+,19-,20-,21-/m0/s1
InChIKeyCEMWJCOMZLCHCO-UKHBCRAOSA-N
MW328.45 g/mol
LogP3.76
Rot. Bonds1

About (6S,8S,13S,14S,17R)-17-acetyl-17-hydroxy-6,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(6S,8S,13S,14S,17R)-17-acetyl-17-hydroxy-6,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 15085854) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (6S,8S,13S,14S,17R)-17-acetyl-17-hydroxy-6,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(6S,8S,13S,14S,17R)-17-acetyl-17-hydroxy-6,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID15085854
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(6S,8S,13S,14S,17R)-17-acetyl-17-hydroxy-6,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CCC4=C3CC[C@@]21C
InChIInChI=1S/C21H28O3/c1-12-10-18-16(15-5-4-14(23)11-17(12)15)6-8-20(3)19(18)7-9-21(20,24)13(2)22/h11-12,18-19,24H,4-10H2,1-3H3/t12-,18+,19-,20-,21-/m0/s1
InChIKeyCEMWJCOMZLCHCO-UKHBCRAOSA-N
XLogP3.76
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6S,8S,13S,14S,17R)-17-acetyl-17-hydroxy-6,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,8S,13S,14S,17R)-17-acetyl-17-hydroxy-6,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (6S,8S,13S,14S,17R)-17-acetyl-17-hydroxy-6,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 15085854) is (6S,8S,13S,14S,17R)-17-acetyl-17-hydroxy-6,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (6S,8S,13S,14S,17R)-17-acetyl-17-hydroxy-6,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (6S,8S,13S,14S,17R)-17-acetyl-17-hydroxy-6,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CCC4=C3CC[C@@]21C.
What is the InChIKey of (6S,8S,13S,14S,17R)-17-acetyl-17-hydroxy-6,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is CEMWJCOMZLCHCO-UKHBCRAOSA-N. The full InChI is InChI=1S/C21H28O3/c1-12-10-18-16(15-5-4-14(23)11-17(12)15)6-8-20(3)19(18)7-9-21(20,24)13(2)22/h11-12,18-19,24H,4-10H2,1-3H3/t12-,18+,19-,20-,21-/m0/s1.
What are the key properties of (6S,8S,13S,14S,17R)-17-acetyl-17-hydroxy-6,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(6S,8S,13S,14S,17R)-17-acetyl-17-hydroxy-6,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 328.45 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S,13S,14S,17R)-17-acetyl-17-hydroxy-6,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 15085854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).