4-[[4-[(5R,11R,13S,17S)-5,17-dihydroxy-13-methyl-17-prop-1-ynylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-11-yl]phenyl]-hydroxymethyl]benzonitrile

C39H45NO3 — CID 71243335

IUPAC4-[[4-[(5R,11R,13S,17S)-5,17-dihydroxy-13-methyl-17-prop-1-ynylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-11-yl]phenyl]-hydroxymethyl]benzonitrile
SMILESCC#C[C@]1(O)CCC2C3CC[C@@]4(O)CC5(CCCC5)CCC4=C3[C@@H](c3ccc(C(O)c4ccc(C#N)cc4)cc3)C[C@@]21C
InChIInChI=1S/C39H45NO3/c1-3-17-39(43)22-16-32-30-14-21-38(42)25-37(18-4-5-19-37)20-15-33(38)34(30)31(23-36(32,39)2)27-10-12-29(13-11-27)35(41)28-8-6-26(24-40)7-9-28/h6-13,30-32,35,41-43H,4-5,14-16,18-23,25H2,1-2H3/t30?,31-,32?,35?,36+,38-,39+/m1/s1
InChIKeyRJDGHVFWSLDWRV-CFHZPWFWSA-N
MW575.79 g/mol
LogP7.48
Rot. Bonds3

About 4-[[4-[(5R,11R,13S,17S)-5,17-dihydroxy-13-methyl-17-prop-1-ynylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-11-yl]phenyl]-hydroxymethyl]benzonitrile

4-[[4-[(5R,11R,13S,17S)-5,17-dihydroxy-13-methyl-17-prop-1-ynylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-11-yl]phenyl]-hydroxymethyl]benzonitrile (PubChem CID 71243335) has the molecular formula C39H45NO3 and a molecular weight of 575.79 g/mol. Its IUPAC name is 4-[[4-[(5R,11R,13S,17S)-5,17-dihydroxy-13-methyl-17-prop-1-ynylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-11-yl]phenyl]-hydroxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(5R,11R,13S,17S)-5,17-dihydroxy-13-methyl-17-prop-1-ynylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-11-yl]phenyl]-hydroxymethyl]benzonitrile
PubChem CID71243335
Molecular FormulaC39H45NO3
Molecular Weight575.79 g/mol
Exact Mass575.34
IUPAC Name4-[[4-[(5R,11R,13S,17S)-5,17-dihydroxy-13-methyl-17-prop-1-ynylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-11-yl]phenyl]-hydroxymethyl]benzonitrile
SMILESCC#C[C@]1(O)CCC2C3CC[C@@]4(O)CC5(CCCC5)CCC4=C3[C@@H](c3ccc(C(O)c4ccc(C#N)cc4)cc3)C[C@@]21C
InChIInChI=1S/C39H45NO3/c1-3-17-39(43)22-16-32-30-14-21-38(42)25-37(18-4-5-19-37)20-15-33(38)34(30)31(23-36(32,39)2)27-10-12-29(13-11-27)35(41)28-8-6-26(24-40)7-9-28/h6-13,30-32,35,41-43H,4-5,14-16,18-23,25H2,1-2H3/t30?,31-,32?,35?,36+,38-,39+/m1/s1
InChIKeyRJDGHVFWSLDWRV-CFHZPWFWSA-N
XLogP7.48
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.79
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[4-[(5R,11R,13S,17S)-5,17-dihydroxy-13-methyl-17-prop-1-ynylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-11-yl]phenyl]-hydroxymethyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(5R,11R,13S,17S)-5,17-dihydroxy-13-methyl-17-prop-1-ynylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-11-yl]phenyl]-hydroxymethyl]benzonitrile?
The IUPAC name of 4-[[4-[(5R,11R,13S,17S)-5,17-dihydroxy-13-methyl-17-prop-1-ynylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-11-yl]phenyl]-hydroxymethyl]benzonitrile (CID 71243335) is 4-[[4-[(5R,11R,13S,17S)-5,17-dihydroxy-13-methyl-17-prop-1-ynylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-11-yl]phenyl]-hydroxymethyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(5R,11R,13S,17S)-5,17-dihydroxy-13-methyl-17-prop-1-ynylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-11-yl]phenyl]-hydroxymethyl]benzonitrile?
The canonical SMILES for 4-[[4-[(5R,11R,13S,17S)-5,17-dihydroxy-13-methyl-17-prop-1-ynylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-11-yl]phenyl]-hydroxymethyl]benzonitrile is CC#C[C@]1(O)CCC2C3CC[C@@]4(O)CC5(CCCC5)CCC4=C3[C@@H](c3ccc(C(O)c4ccc(C#N)cc4)cc3)C[C@@]21C.
What is the InChIKey of 4-[[4-[(5R,11R,13S,17S)-5,17-dihydroxy-13-methyl-17-prop-1-ynylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-11-yl]phenyl]-hydroxymethyl]benzonitrile?
The InChIKey is RJDGHVFWSLDWRV-CFHZPWFWSA-N. The full InChI is InChI=1S/C39H45NO3/c1-3-17-39(43)22-16-32-30-14-21-38(42)25-37(18-4-5-19-37)20-15-33(38)34(30)31(23-36(32,39)2)27-10-12-29(13-11-27)35(41)28-8-6-26(24-40)7-9-28/h6-13,30-32,35,41-43H,4-5,14-16,18-23,25H2,1-2H3/t30?,31-,32?,35?,36+,38-,39+/m1/s1.
What are the key properties of 4-[[4-[(5R,11R,13S,17S)-5,17-dihydroxy-13-methyl-17-prop-1-ynylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-11-yl]phenyl]-hydroxymethyl]benzonitrile?
4-[[4-[(5R,11R,13S,17S)-5,17-dihydroxy-13-methyl-17-prop-1-ynylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-11-yl]phenyl]-hydroxymethyl]benzonitrile has a molecular weight of 575.79 g/mol, XLogP of 7.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(5R,11R,13S,17S)-5,17-dihydroxy-13-methyl-17-prop-1-ynylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-11-yl]phenyl]-hydroxymethyl]benzonitrile is sourced from PubChem (CID 71243335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).