(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-naphthalen-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C37H52O — CID 15860451

IUPAC(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-naphthalen-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](Oc5ccc6ccccc6c5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C37H52O/c1-25(2)9-8-10-26(3)33-17-18-34-32-16-14-29-24-31(19-21-36(29,4)35(32)20-22-37(33,34)5)38-30-15-13-27-11-6-7-12-28(27)23-30/h6-7,11-15,23,25-26,31-35H,8-10,16-22,24H2,1-5H3/t26-,31+,32+,33-,34+,35+,36+,37-/m1/s1
InChIKeyDKACEXLSLVTLEU-OXZLUBIKSA-N
MW512.82 g/mol
LogP10.63
Rot. Bonds7

About (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-naphthalen-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-naphthalen-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 15860451) has the molecular formula C37H52O and a molecular weight of 512.82 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-naphthalen-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-naphthalen-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID15860451
Molecular FormulaC37H52O
Molecular Weight512.82 g/mol
Exact Mass512.40
IUPAC Name(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-naphthalen-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](Oc5ccc6ccccc6c5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C37H52O/c1-25(2)9-8-10-26(3)33-17-18-34-32-16-14-29-24-31(19-21-36(29,4)35(32)20-22-37(33,34)5)38-30-15-13-27-11-6-7-12-28(27)23-30/h6-7,11-15,23,25-26,31-35H,8-10,16-22,24H2,1-5H3/t26-,31+,32+,33-,34+,35+,36+,37-/m1/s1
InChIKeyDKACEXLSLVTLEU-OXZLUBIKSA-N
XLogP10.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.82
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-naphthalen-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-naphthalen-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-naphthalen-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 15860451) is (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-naphthalen-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-naphthalen-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-naphthalen-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](Oc5ccc6ccccc6c5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-naphthalen-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is DKACEXLSLVTLEU-OXZLUBIKSA-N. The full InChI is InChI=1S/C37H52O/c1-25(2)9-8-10-26(3)33-17-18-34-32-16-14-29-24-31(19-21-36(29,4)35(32)20-22-37(33,34)5)38-30-15-13-27-11-6-7-12-28(27)23-30/h6-7,11-15,23,25-26,31-35H,8-10,16-22,24H2,1-5H3/t26-,31+,32+,33-,34+,35+,36+,37-/m1/s1.
What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-naphthalen-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-naphthalen-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 512.82 g/mol, XLogP of 10.63, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-naphthalen-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 15860451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).