(11R,13S,17R)-11-[4-(dimethylamino)phenyl]-13,17-dimethyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C30H37NO — CID 53348129

IUPAC(11R,13S,17R)-11-[4-(dimethylamino)phenyl]-13,17-dimethyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC#C[C@]1(C)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIInChI=1S/C30H37NO/c1-6-16-29(2)17-15-27-25-13-9-21-18-23(32)12-14-24(21)28(25)26(19-30(27,29)3)20-7-10-22(11-8-20)31(4)5/h7-8,10-11,18,25-27H,9,12-15,17,19H2,1-5H3/t25?,26-,27?,29-,30+/m1/s1
InChIKeyHYZSNBOATRRRQM-SMINDYTMSA-N
MW427.63 g/mol
LogP6.68
Rot. Bonds2

About (11R,13S,17R)-11-[4-(dimethylamino)phenyl]-13,17-dimethyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(11R,13S,17R)-11-[4-(dimethylamino)phenyl]-13,17-dimethyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 53348129) has the molecular formula C30H37NO and a molecular weight of 427.63 g/mol. Its IUPAC name is (11R,13S,17R)-11-[4-(dimethylamino)phenyl]-13,17-dimethyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(11R,13S,17R)-11-[4-(dimethylamino)phenyl]-13,17-dimethyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID53348129
Molecular FormulaC30H37NO
Molecular Weight427.63 g/mol
Exact Mass427.29
IUPAC Name(11R,13S,17R)-11-[4-(dimethylamino)phenyl]-13,17-dimethyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC#C[C@]1(C)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIInChI=1S/C30H37NO/c1-6-16-29(2)17-15-27-25-13-9-21-18-23(32)12-14-24(21)28(25)26(19-30(27,29)3)20-7-10-22(11-8-20)31(4)5/h7-8,10-11,18,25-27H,9,12-15,17,19H2,1-5H3/t25?,26-,27?,29-,30+/m1/s1
InChIKeyHYZSNBOATRRRQM-SMINDYTMSA-N
XLogP6.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.63
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (11R,13S,17R)-11-[4-(dimethylamino)phenyl]-13,17-dimethyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (11R,13S,17R)-11-[4-(dimethylamino)phenyl]-13,17-dimethyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 53348129) is (11R,13S,17R)-11-[4-(dimethylamino)phenyl]-13,17-dimethyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (11R,13S,17R)-11-[4-(dimethylamino)phenyl]-13,17-dimethyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (11R,13S,17R)-11-[4-(dimethylamino)phenyl]-13,17-dimethyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC#C[C@]1(C)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C.
What is the InChIKey of (11R,13S,17R)-11-[4-(dimethylamino)phenyl]-13,17-dimethyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is HYZSNBOATRRRQM-SMINDYTMSA-N. The full InChI is InChI=1S/C30H37NO/c1-6-16-29(2)17-15-27-25-13-9-21-18-23(32)12-14-24(21)28(25)26(19-30(27,29)3)20-7-10-22(11-8-20)31(4)5/h7-8,10-11,18,25-27H,9,12-15,17,19H2,1-5H3/t25?,26-,27?,29-,30+/m1/s1.
What are the key properties of (11R,13S,17R)-11-[4-(dimethylamino)phenyl]-13,17-dimethyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(11R,13S,17R)-11-[4-(dimethylamino)phenyl]-13,17-dimethyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 427.63 g/mol, XLogP of 6.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,13S,17R)-11-[4-(dimethylamino)phenyl]-13,17-dimethyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 53348129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).