(8S,11R,13S,14S,17S)-3-amino-11-(1,3-benzodioxol-5-yl)-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol

C28H33NO3 — CID 135202031

IUPAC(8S,11R,13S,14S,17S)-3-amino-11-(1,3-benzodioxol-5-yl)-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(N)CCC4=C3[C@@H](c3ccc4c(c3)OCO4)C[C@@]21C
InChIInChI=1S/C28H33NO3/c1-3-11-28(30)12-10-23-21-7-4-17-13-19(29)6-8-20(17)26(21)22(15-27(23,28)2)18-5-9-24-25(14-18)32-16-31-24/h5,9,13-14,19,21-23,30H,4,6-8,10,12,15-16,29H2,1-2H3/t19?,21-,22+,23-,27-,28-/m0/s1
InChIKeyLWXDKJUHSWICQM-RBRXQHQMSA-N
MW431.58 g/mol
LogP4.83
Rot. Bonds1

About (8S,11R,13S,14S,17S)-3-amino-11-(1,3-benzodioxol-5-yl)-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol

(8S,11R,13S,14S,17S)-3-amino-11-(1,3-benzodioxol-5-yl)-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 135202031) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-3-amino-11-(1,3-benzodioxol-5-yl)-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8S,11R,13S,14S,17S)-3-amino-11-(1,3-benzodioxol-5-yl)-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
PubChem CID135202031
Molecular FormulaC28H33NO3
Molecular Weight431.58 g/mol
Exact Mass431.25
IUPAC Name(8S,11R,13S,14S,17S)-3-amino-11-(1,3-benzodioxol-5-yl)-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(N)CCC4=C3[C@@H](c3ccc4c(c3)OCO4)C[C@@]21C
InChIInChI=1S/C28H33NO3/c1-3-11-28(30)12-10-23-21-7-4-17-13-19(29)6-8-20(17)26(21)22(15-27(23,28)2)18-5-9-24-25(14-18)32-16-31-24/h5,9,13-14,19,21-23,30H,4,6-8,10,12,15-16,29H2,1-2H3/t19?,21-,22+,23-,27-,28-/m0/s1
InChIKeyLWXDKJUHSWICQM-RBRXQHQMSA-N
XLogP4.83
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,11R,13S,14S,17S)-3-amino-11-(1,3-benzodioxol-5-yl)-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17S)-3-amino-11-(1,3-benzodioxol-5-yl)-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8S,11R,13S,14S,17S)-3-amino-11-(1,3-benzodioxol-5-yl)-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 135202031) is (8S,11R,13S,14S,17S)-3-amino-11-(1,3-benzodioxol-5-yl)-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8S,11R,13S,14S,17S)-3-amino-11-(1,3-benzodioxol-5-yl)-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8S,11R,13S,14S,17S)-3-amino-11-(1,3-benzodioxol-5-yl)-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(N)CCC4=C3[C@@H](c3ccc4c(c3)OCO4)C[C@@]21C.
What is the InChIKey of (8S,11R,13S,14S,17S)-3-amino-11-(1,3-benzodioxol-5-yl)-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is LWXDKJUHSWICQM-RBRXQHQMSA-N. The full InChI is InChI=1S/C28H33NO3/c1-3-11-28(30)12-10-23-21-7-4-17-13-19(29)6-8-20(17)26(21)22(15-27(23,28)2)18-5-9-24-25(14-18)32-16-31-24/h5,9,13-14,19,21-23,30H,4,6-8,10,12,15-16,29H2,1-2H3/t19?,21-,22+,23-,27-,28-/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-3-amino-11-(1,3-benzodioxol-5-yl)-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
(8S,11R,13S,14S,17S)-3-amino-11-(1,3-benzodioxol-5-yl)-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 431.58 g/mol, XLogP of 4.83, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17S)-3-amino-11-(1,3-benzodioxol-5-yl)-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 135202031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).