(8S,9S,10R,13S,14S,16R,17R)-17-acetyl-5,6-dichloro-17-hydroxy-10,13,16-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

C22H32Cl2O3 — CID 154136867

IUPAC(8S,9S,10R,13S,14S,16R,17R)-17-acetyl-5,6-dichloro-17-hydroxy-10,13,16-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CC(Cl)C4(Cl)CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C22H32Cl2O3/c1-12-9-17-15-10-18(23)21(24)11-14(26)5-7-19(21,3)16(15)6-8-20(17,4)22(12,27)13(2)25/h12,15-18,27H,5-11H2,1-4H3/t12-,15-,16+,17+,18?,19-,20+,21?,22+/m1/s1
InChIKeyFCXQAQJAIVLTRM-CIKMDYANSA-N
MW415.40 g/mol
LogP4.74
Rot. Bonds1

About (8S,9S,10R,13S,14S,16R,17R)-17-acetyl-5,6-dichloro-17-hydroxy-10,13,16-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,13S,14S,16R,17R)-17-acetyl-5,6-dichloro-17-hydroxy-10,13,16-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 154136867) has the molecular formula C22H32Cl2O3 and a molecular weight of 415.40 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,16R,17R)-17-acetyl-5,6-dichloro-17-hydroxy-10,13,16-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,16R,17R)-17-acetyl-5,6-dichloro-17-hydroxy-10,13,16-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID154136867
Molecular FormulaC22H32Cl2O3
Molecular Weight415.40 g/mol
Exact Mass414.17
IUPAC Name(8S,9S,10R,13S,14S,16R,17R)-17-acetyl-5,6-dichloro-17-hydroxy-10,13,16-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CC(Cl)C4(Cl)CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C22H32Cl2O3/c1-12-9-17-15-10-18(23)21(24)11-14(26)5-7-19(21,3)16(15)6-8-20(17,4)22(12,27)13(2)25/h12,15-18,27H,5-11H2,1-4H3/t12-,15-,16+,17+,18?,19-,20+,21?,22+/m1/s1
InChIKeyFCXQAQJAIVLTRM-CIKMDYANSA-N
XLogP4.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13S,14S,16R,17R)-17-acetyl-5,6-dichloro-17-hydroxy-10,13,16-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,16R,17R)-17-acetyl-5,6-dichloro-17-hydroxy-10,13,16-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13S,14S,16R,17R)-17-acetyl-5,6-dichloro-17-hydroxy-10,13,16-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (CID 154136867) is (8S,9S,10R,13S,14S,16R,17R)-17-acetyl-5,6-dichloro-17-hydroxy-10,13,16-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13S,14S,16R,17R)-17-acetyl-5,6-dichloro-17-hydroxy-10,13,16-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13S,14S,16R,17R)-17-acetyl-5,6-dichloro-17-hydroxy-10,13,16-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is CC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CC(Cl)C4(Cl)CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (8S,9S,10R,13S,14S,16R,17R)-17-acetyl-5,6-dichloro-17-hydroxy-10,13,16-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is FCXQAQJAIVLTRM-CIKMDYANSA-N. The full InChI is InChI=1S/C22H32Cl2O3/c1-12-9-17-15-10-18(23)21(24)11-14(26)5-7-19(21,3)16(15)6-8-20(17,4)22(12,27)13(2)25/h12,15-18,27H,5-11H2,1-4H3/t12-,15-,16+,17+,18?,19-,20+,21?,22+/m1/s1.
What are the key properties of (8S,9S,10R,13S,14S,16R,17R)-17-acetyl-5,6-dichloro-17-hydroxy-10,13,16-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13S,14S,16R,17R)-17-acetyl-5,6-dichloro-17-hydroxy-10,13,16-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 415.40 g/mol, XLogP of 4.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,16R,17R)-17-acetyl-5,6-dichloro-17-hydroxy-10,13,16-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 154136867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).