ethyl (4R)-4-[(10R,13R,17R)-3-imino-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C26H39NO2 — CID 145082807

IUPACethyl (4R)-4-[(10R,13R,17R)-3-imino-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILES[H]/N=C1/C=C2C=CC3C(CC[C@@]4(C)C3CC[C@@H]4[C@H](C)CCC(=O)OCC)[C@@]2(C)CC1
InChIInChI=1S/C26H39NO2/c1-5-29-24(28)11-6-17(2)21-9-10-22-20-8-7-18-16-19(27)12-14-25(18,3)23(20)13-15-26(21,22)4/h7-8,16-17,20-23,27H,5-6,9-15H2,1-4H3/b27-19+/t17-,20?,21-,22?,23?,25+,26-/m1/s1
InChIKeyXBODBTJTRQBULC-URHJIEMHSA-N
MW397.60 g/mol
LogP6.34
Rot. Bonds5

About ethyl (4R)-4-[(10R,13R,17R)-3-imino-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate

ethyl (4R)-4-[(10R,13R,17R)-3-imino-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 145082807) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is ethyl (4R)-4-[(10R,13R,17R)-3-imino-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Nameethyl (4R)-4-[(10R,13R,17R)-3-imino-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID145082807
Molecular FormulaC26H39NO2
Molecular Weight397.60 g/mol
Exact Mass397.30
IUPAC Nameethyl (4R)-4-[(10R,13R,17R)-3-imino-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILES[H]/N=C1/C=C2C=CC3C(CC[C@@]4(C)C3CC[C@@H]4[C@H](C)CCC(=O)OCC)[C@@]2(C)CC1
InChIInChI=1S/C26H39NO2/c1-5-29-24(28)11-6-17(2)21-9-10-22-20-8-7-18-16-19(27)12-14-25(18,3)23(20)13-15-26(21,22)4/h7-8,16-17,20-23,27H,5-6,9-15H2,1-4H3/b27-19+/t17-,20?,21-,22?,23?,25+,26-/m1/s1
InChIKeyXBODBTJTRQBULC-URHJIEMHSA-N
XLogP6.34
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl (4R)-4-[(10R,13R,17R)-3-imino-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

methyl 4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 6428738
methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 15250907
(4R)-4-[(8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126969007
10,13-dimethyl-17-(5-oxohexan-2-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 58752733
10,13-dimethyl-17-(6-methyl-5-oxoheptan-2-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59235655
(10R,13R,17R)-17-[(2S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 171976634
(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-ethylpentanoic acid
CID 158973043
ethyl (4R)-4-[(2S,4R,10R,14R,15R)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]pentanoate
CID 121358220
7-hexan-2-yl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one
CID 143536941
(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentanamide
CID 169312726
(2S,5R,10S)-6,11-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.8.0.02,6.011,16]octadeca-15,17-dien-14-one
CID 143166307
(4bS,6aR,7R,10aS)-4a,6a-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one
CID 143166259

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-[(10R,13R,17R)-3-imino-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of ethyl (4R)-4-[(10R,13R,17R)-3-imino-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 145082807) is ethyl (4R)-4-[(10R,13R,17R)-3-imino-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for ethyl (4R)-4-[(10R,13R,17R)-3-imino-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for ethyl (4R)-4-[(10R,13R,17R)-3-imino-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate is [H]/N=C1/C=C2C=CC3C(CC[C@@]4(C)C3CC[C@@H]4[C@H](C)CCC(=O)OCC)[C@@]2(C)CC1.
What is the InChIKey of ethyl (4R)-4-[(10R,13R,17R)-3-imino-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is XBODBTJTRQBULC-URHJIEMHSA-N. The full InChI is InChI=1S/C26H39NO2/c1-5-29-24(28)11-6-17(2)21-9-10-22-20-8-7-18-16-19(27)12-14-25(18,3)23(20)13-15-26(21,22)4/h7-8,16-17,20-23,27H,5-6,9-15H2,1-4H3/b27-19+/t17-,20?,21-,22?,23?,25+,26-/m1/s1.
What are the key properties of ethyl (4R)-4-[(10R,13R,17R)-3-imino-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
ethyl (4R)-4-[(10R,13R,17R)-3-imino-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 397.60 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-[(10R,13R,17R)-3-imino-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 145082807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).