(5R,8S,9R,10S,13R,14R,16E)-16-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C30H35ClO2 — CID 129448392

IUPAC(5R,8S,9R,10S,13R,14R,16E)-16-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)/C(=C/c3ccc(-c4cccc(Cl)c4)o3)C[C@H]12
InChIInChI=1S/C30H35ClO2/c1-29-14-4-3-7-21(29)9-11-24-25(29)13-15-30(2)26(24)18-20(28(30)32)17-23-10-12-27(33-23)19-6-5-8-22(31)16-19/h5-6,8,10,12,16-17,21,24-26H,3-4,7,9,11,13-15,18H2,1-2H3/b20-17+/t21-,24+,25-,26-,29+,30-/m1/s1
InChIKeyKRKZQUNPYMHJMV-TXRLPKEWSA-N
MW463.06 g/mol
LogP8.60
Rot. Bonds2

About (5R,8S,9R,10S,13R,14R,16E)-16-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(5R,8S,9R,10S,13R,14R,16E)-16-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 129448392) has the molecular formula C30H35ClO2 and a molecular weight of 463.06 g/mol. Its IUPAC name is (5R,8S,9R,10S,13R,14R,16E)-16-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(5R,8S,9R,10S,13R,14R,16E)-16-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID129448392
Molecular FormulaC30H35ClO2
Molecular Weight463.06 g/mol
Exact Mass462.23
IUPAC Name(5R,8S,9R,10S,13R,14R,16E)-16-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)/C(=C/c3ccc(-c4cccc(Cl)c4)o3)C[C@H]12
InChIInChI=1S/C30H35ClO2/c1-29-14-4-3-7-21(29)9-11-24-25(29)13-15-30(2)26(24)18-20(28(30)32)17-23-10-12-27(33-23)19-6-5-8-22(31)16-19/h5-6,8,10,12,16-17,21,24-26H,3-4,7,9,11,13-15,18H2,1-2H3/b20-17+/t21-,24+,25-,26-,29+,30-/m1/s1
InChIKeyKRKZQUNPYMHJMV-TXRLPKEWSA-N
XLogP8.60
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.06
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5R,8S,9R,10S,13R,14R,16E)-16-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,8S,9R,10S,13R,14R,16E)-16-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (5R,8S,9R,10S,13R,14R,16E)-16-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 129448392) is (5R,8S,9R,10S,13R,14R,16E)-16-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (5R,8S,9R,10S,13R,14R,16E)-16-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (5R,8S,9R,10S,13R,14R,16E)-16-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)/C(=C/c3ccc(-c4cccc(Cl)c4)o3)C[C@H]12.
What is the InChIKey of (5R,8S,9R,10S,13R,14R,16E)-16-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is KRKZQUNPYMHJMV-TXRLPKEWSA-N. The full InChI is InChI=1S/C30H35ClO2/c1-29-14-4-3-7-21(29)9-11-24-25(29)13-15-30(2)26(24)18-20(28(30)32)17-23-10-12-27(33-23)19-6-5-8-22(31)16-19/h5-6,8,10,12,16-17,21,24-26H,3-4,7,9,11,13-15,18H2,1-2H3/b20-17+/t21-,24+,25-,26-,29+,30-/m1/s1.
What are the key properties of (5R,8S,9R,10S,13R,14R,16E)-16-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(5R,8S,9R,10S,13R,14R,16E)-16-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 463.06 g/mol, XLogP of 8.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,9R,10S,13R,14R,16E)-16-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 129448392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).