2,2-dichloro-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-prop-2-enylacetamide

C25H37Cl2NO3 — CID 11048967

IUPAC2,2-dichloro-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-prop-2-enylacetamide
SMILESC=CCN(C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1)C(=O)C(Cl)Cl
InChIInChI=1S/C25H37Cl2NO3/c1-4-13-28(22(30)21(26)27)15-25(31)12-11-23(2)16(14-25)5-6-17-18-7-8-20(29)24(18,3)10-9-19(17)23/h4,16-19,21,31H,1,5-15H2,2-3H3/t16-,17-,18-,19-,23-,24-,25+/m0/s1
InChIKeyDCBFDKAACWBBHI-ODPOYXBCSA-N
MW470.48 g/mol
LogP5.15
Rot. Bonds5

About 2,2-dichloro-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-prop-2-enylacetamide

2,2-dichloro-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-prop-2-enylacetamide (PubChem CID 11048967) has the molecular formula C25H37Cl2NO3 and a molecular weight of 470.48 g/mol. Its IUPAC name is 2,2-dichloro-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-prop-2-enylacetamide
PubChem CID11048967
Molecular FormulaC25H37Cl2NO3
Molecular Weight470.48 g/mol
Exact Mass469.22
IUPAC Name2,2-dichloro-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-prop-2-enylacetamide
SMILESC=CCN(C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1)C(=O)C(Cl)Cl
InChIInChI=1S/C25H37Cl2NO3/c1-4-13-28(22(30)21(26)27)15-25(31)12-11-23(2)16(14-25)5-6-17-18-7-8-20(29)24(18,3)10-9-19(17)23/h4,16-19,21,31H,1,5-15H2,2-3H3/t16-,17-,18-,19-,23-,24-,25+/m0/s1
InChIKeyDCBFDKAACWBBHI-ODPOYXBCSA-N
XLogP5.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.48
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-dichloro-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-prop-2-enylacetamide with MolForge

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Related Compounds

3-ethyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 561925
(3S,5S,10S,13S)-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 168879000
3-chloro-N-(cyclohexylmethyl)-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]propanamide
CID 11813157
N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-nonylcyclopropanecarboxamide
CID 10907388
N-decyl-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]heptanamide
CID 10918848
N-hexyl-N-[[(3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]pentanamide
CID 101165256
(3R,10S,13S)-3-hydroxy-10,13-dimethyl-3-propyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10404549
(3S,5S,8R,9R,10S,13S,14R)-3-ethenyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124916503
3-ethenyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 4642682
N-(3-ethoxypropyl)-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]cyclopropanecarboxamide
CID 11005230
(3S,5S,8R,9S,10S,13S,14R)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11868836
(3S,5S,8S,9R,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 7056542

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-prop-2-enylacetamide?
The IUPAC name of 2,2-dichloro-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-prop-2-enylacetamide (CID 11048967) is 2,2-dichloro-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2,2-dichloro-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2,2-dichloro-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-prop-2-enylacetamide is C=CCN(C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1)C(=O)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-prop-2-enylacetamide?
The InChIKey is DCBFDKAACWBBHI-ODPOYXBCSA-N. The full InChI is InChI=1S/C25H37Cl2NO3/c1-4-13-28(22(30)21(26)27)15-25(31)12-11-23(2)16(14-25)5-6-17-18-7-8-20(29)24(18,3)10-9-19(17)23/h4,16-19,21,31H,1,5-15H2,2-3H3/t16-,17-,18-,19-,23-,24-,25+/m0/s1.
What are the key properties of 2,2-dichloro-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-prop-2-enylacetamide?
2,2-dichloro-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-prop-2-enylacetamide has a molecular weight of 470.48 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 11048967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).