3-[(13S,15R,17E)-3-chloro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one

C29H39ClN2O3 — CID 137355042

IUPAC3-[(13S,15R,17E)-3-chloro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one
SMILESC[C@]12CCC3c4ccc(Cl)cc4CCC3C1C(CCC(=O)N1CCC3(CCOCC3)C1)C/C2=N\O
InChIInChI=1S/C29H39ClN2O3/c1-28-9-8-23-22-6-4-21(30)16-19(22)2-5-24(23)27(28)20(17-25(28)31-34)3-7-26(33)32-13-10-29(18-32)11-14-35-15-12-29/h4,6,16,20,23-24,27,34H,2-3,5,7-15,17-18H2,1H3/b31-25+/t20?,23?,24?,27?,28-/m1/s1
InChIKeyUXOCTCWEUSYNJZ-ZXMDBQTJSA-N
MW499.10 g/mol
LogP6.06
Rot. Bonds3

About 3-[(13S,15R,17E)-3-chloro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one

3-[(13S,15R,17E)-3-chloro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one (PubChem CID 137355042) has the molecular formula C29H39ClN2O3 and a molecular weight of 499.10 g/mol. Its IUPAC name is 3-[(13S,15R,17E)-3-chloro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[(13S,15R,17E)-3-chloro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one
PubChem CID137355042
Molecular FormulaC29H39ClN2O3
Molecular Weight499.10 g/mol
Exact Mass498.26
IUPAC Name3-[(13S,15R,17E)-3-chloro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one
SMILESC[C@]12CCC3c4ccc(Cl)cc4CCC3C1C(CCC(=O)N1CCC3(CCOCC3)C1)C/C2=N\O
InChIInChI=1S/C29H39ClN2O3/c1-28-9-8-23-22-6-4-21(30)16-19(22)2-5-24(23)27(28)20(17-25(28)31-34)3-7-26(33)32-13-10-29(18-32)11-14-35-15-12-29/h4,6,16,20,23-24,27,34H,2-3,5,7-15,17-18H2,1H3/b31-25+/t20?,23?,24?,27?,28-/m1/s1
InChIKeyUXOCTCWEUSYNJZ-ZXMDBQTJSA-N
XLogP6.06
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.10
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(13S,15R,17E)-3-chloro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one?
The IUPAC name of 3-[(13S,15R,17E)-3-chloro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one (CID 137355042) is 3-[(13S,15R,17E)-3-chloro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one.
What is the SMILES notation for 3-[(13S,15R,17E)-3-chloro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one?
The canonical SMILES for 3-[(13S,15R,17E)-3-chloro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one is C[C@]12CCC3c4ccc(Cl)cc4CCC3C1C(CCC(=O)N1CCC3(CCOCC3)C1)C/C2=N\O.
What is the InChIKey of 3-[(13S,15R,17E)-3-chloro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one?
The InChIKey is UXOCTCWEUSYNJZ-ZXMDBQTJSA-N. The full InChI is InChI=1S/C29H39ClN2O3/c1-28-9-8-23-22-6-4-21(30)16-19(22)2-5-24(23)27(28)20(17-25(28)31-34)3-7-26(33)32-13-10-29(18-32)11-14-35-15-12-29/h4,6,16,20,23-24,27,34H,2-3,5,7-15,17-18H2,1H3/b31-25+/t20?,23?,24?,27?,28-/m1/s1.
What are the key properties of 3-[(13S,15R,17E)-3-chloro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one?
3-[(13S,15R,17E)-3-chloro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one has a molecular weight of 499.10 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(13S,15R,17E)-3-chloro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one is sourced from PubChem (CID 137355042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).