(11R,13S,17R)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-pent-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C30H34O4 — CID 57130734

IUPAC(11R,13S,17R)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-pent-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCCCC#C[C@@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4c(c3)OCO4)C[C@@]21C
InChIInChI=1S/C30H34O4/c1-3-4-5-13-30(32)14-12-25-23-9-6-19-15-21(31)8-10-22(19)28(23)24(17-29(25,30)2)20-7-11-26-27(16-20)34-18-33-26/h7,11,15-16,23-25,32H,3-4,6,8-10,12,14,17-18H2,1-2H3/t23?,24-,25?,29+,30-/m1/s1
InChIKeyMQVSALXPTAQCDM-JPOCBVLPSA-N
MW458.60 g/mol
LogP5.85
Rot. Bonds2

About (11R,13S,17R)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-pent-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(11R,13S,17R)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-pent-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 57130734) has the molecular formula C30H34O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is (11R,13S,17R)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-pent-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-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-pent-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID57130734
Molecular FormulaC30H34O4
Molecular Weight458.60 g/mol
Exact Mass458.25
IUPAC Name(11R,13S,17R)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-pent-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCCCC#C[C@@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4c(c3)OCO4)C[C@@]21C
InChIInChI=1S/C30H34O4/c1-3-4-5-13-30(32)14-12-25-23-9-6-19-15-21(31)8-10-22(19)28(23)24(17-29(25,30)2)20-7-11-26-27(16-20)34-18-33-26/h7,11,15-16,23-25,32H,3-4,6,8-10,12,14,17-18H2,1-2H3/t23?,24-,25?,29+,30-/m1/s1
InChIKeyMQVSALXPTAQCDM-JPOCBVLPSA-N
XLogP5.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (11R,13S,17R)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-pent-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-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-pent-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 57130734) is (11R,13S,17R)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-pent-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-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-pent-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-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-pent-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CCCC#C[C@@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4c(c3)OCO4)C[C@@]21C.
What is the InChIKey of (11R,13S,17R)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-pent-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is MQVSALXPTAQCDM-JPOCBVLPSA-N. The full InChI is InChI=1S/C30H34O4/c1-3-4-5-13-30(32)14-12-25-23-9-6-19-15-21(31)8-10-22(19)28(23)24(17-29(25,30)2)20-7-11-26-27(16-20)34-18-33-26/h7,11,15-16,23-25,32H,3-4,6,8-10,12,14,17-18H2,1-2H3/t23?,24-,25?,29+,30-/m1/s1.
What are the key properties of (11R,13S,17R)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-pent-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(11R,13S,17R)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-pent-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 458.60 g/mol, XLogP of 5.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,13S,17R)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-pent-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57130734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).