ethyl 2-formamido-2-[(8S,9R,10S,13S,14S)-9-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetate

C25H35NO5 — CID 57268775

IUPACethyl 2-formamido-2-[(8S,9R,10S,13S,14S)-9-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetate
SMILESCCOC(=O)C(NC=O)=C1CC[C@H]2[C@@H]3CC=C4C=C(OC)CC[C@]4(C)[C@@]3(O)CC[C@]12C
InChIInChI=1S/C25H35NO5/c1-5-31-22(28)21(26-15-27)20-9-8-18-19-7-6-16-14-17(30-4)10-11-24(16,3)25(19,29)13-12-23(18,20)2/h6,14-15,18-19,29H,5,7-13H2,1-4H3,(H,26,27)/t18-,19-,23-,24-,25+/m0/s1
InChIKeySIGVKPAIRRIEFB-QBXOAZQASA-N
MW429.56 g/mol
LogP3.77
Rot. Bonds5

About ethyl 2-formamido-2-[(8S,9R,10S,13S,14S)-9-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetate

ethyl 2-formamido-2-[(8S,9R,10S,13S,14S)-9-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetate (PubChem CID 57268775) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is ethyl 2-formamido-2-[(8S,9R,10S,13S,14S)-9-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-formamido-2-[(8S,9R,10S,13S,14S)-9-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetate
PubChem CID57268775
Molecular FormulaC25H35NO5
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Nameethyl 2-formamido-2-[(8S,9R,10S,13S,14S)-9-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetate
SMILESCCOC(=O)C(NC=O)=C1CC[C@H]2[C@@H]3CC=C4C=C(OC)CC[C@]4(C)[C@@]3(O)CC[C@]12C
InChIInChI=1S/C25H35NO5/c1-5-31-22(28)21(26-15-27)20-9-8-18-19-7-6-16-14-17(30-4)10-11-24(16,3)25(19,29)13-12-23(18,20)2/h6,14-15,18-19,29H,5,7-13H2,1-4H3,(H,26,27)/t18-,19-,23-,24-,25+/m0/s1
InChIKeySIGVKPAIRRIEFB-QBXOAZQASA-N
XLogP3.77
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-formamido-2-[(8S,9R,10S,13S,14S)-9-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-formamido-2-[(8S,9R,10S,13S,14S)-9-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetate?
The IUPAC name of ethyl 2-formamido-2-[(8S,9R,10S,13S,14S)-9-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetate (CID 57268775) is ethyl 2-formamido-2-[(8S,9R,10S,13S,14S)-9-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetate.
What is the SMILES notation for ethyl 2-formamido-2-[(8S,9R,10S,13S,14S)-9-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetate?
The canonical SMILES for ethyl 2-formamido-2-[(8S,9R,10S,13S,14S)-9-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetate is CCOC(=O)C(NC=O)=C1CC[C@H]2[C@@H]3CC=C4C=C(OC)CC[C@]4(C)[C@@]3(O)CC[C@]12C.
What is the InChIKey of ethyl 2-formamido-2-[(8S,9R,10S,13S,14S)-9-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetate?
The InChIKey is SIGVKPAIRRIEFB-QBXOAZQASA-N. The full InChI is InChI=1S/C25H35NO5/c1-5-31-22(28)21(26-15-27)20-9-8-18-19-7-6-16-14-17(30-4)10-11-24(16,3)25(19,29)13-12-23(18,20)2/h6,14-15,18-19,29H,5,7-13H2,1-4H3,(H,26,27)/t18-,19-,23-,24-,25+/m0/s1.
What are the key properties of ethyl 2-formamido-2-[(8S,9R,10S,13S,14S)-9-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetate?
ethyl 2-formamido-2-[(8S,9R,10S,13S,14S)-9-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetate has a molecular weight of 429.56 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-formamido-2-[(8S,9R,10S,13S,14S)-9-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetate is sourced from PubChem (CID 57268775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).