methyl (2S)-2-[[(6R)-6-[(3S,5S,9R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-methylideneheptanoyl]amino]-2-(4-methoxyphenyl)acetate

C38H55NO5 — CID 15225918

IUPACmethyl (2S)-2-[[(6R)-6-[(3S,5S,9R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-methylideneheptanoyl]amino]-2-(4-methoxyphenyl)acetate
SMILESC=C(C(=O)N[C@H](C(=O)OC)c1ccc(OC)cc1)C(C)CC[C@@H](C)[C@H]1CCC2=C3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C38H55NO5/c1-23(25(3)35(41)39-34(36(42)44-7)26-10-13-29(43-6)14-11-26)8-9-24(2)31-16-17-32-30-15-12-27-22-28(40)18-20-37(27,4)33(30)19-21-38(31,32)5/h10-11,13-14,23-24,27-28,31,33-34,40H,3,8-9,12,15-22H2,1-2,4-7H3,(H,39,41)/t23?,24-,27+,28+,31-,33+,34+,37+,38-/m1/s1
InChIKeyBEYVKBYMKUKSOX-KUXNKPOUSA-N
MW605.86 g/mol
LogP7.72
Rot. Bonds10

About methyl (2S)-2-[[(6R)-6-[(3S,5S,9R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-methylideneheptanoyl]amino]-2-(4-methoxyphenyl)acetate

methyl (2S)-2-[[(6R)-6-[(3S,5S,9R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-methylideneheptanoyl]amino]-2-(4-methoxyphenyl)acetate (PubChem CID 15225918) has the molecular formula C38H55NO5 and a molecular weight of 605.86 g/mol. Its IUPAC name is methyl (2S)-2-[[(6R)-6-[(3S,5S,9R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-methylideneheptanoyl]amino]-2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(6R)-6-[(3S,5S,9R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-methylideneheptanoyl]amino]-2-(4-methoxyphenyl)acetate
PubChem CID15225918
Molecular FormulaC38H55NO5
Molecular Weight605.86 g/mol
Exact Mass605.41
IUPAC Namemethyl (2S)-2-[[(6R)-6-[(3S,5S,9R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-methylideneheptanoyl]amino]-2-(4-methoxyphenyl)acetate
SMILESC=C(C(=O)N[C@H](C(=O)OC)c1ccc(OC)cc1)C(C)CC[C@@H](C)[C@H]1CCC2=C3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C38H55NO5/c1-23(25(3)35(41)39-34(36(42)44-7)26-10-13-29(43-6)14-11-26)8-9-24(2)31-16-17-32-30-15-12-27-22-28(40)18-20-37(27,4)33(30)19-21-38(31,32)5/h10-11,13-14,23-24,27-28,31,33-34,40H,3,8-9,12,15-22H2,1-2,4-7H3,(H,39,41)/t23?,24-,27+,28+,31-,33+,34+,37+,38-/m1/s1
InChIKeyBEYVKBYMKUKSOX-KUXNKPOUSA-N
XLogP7.72
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.86
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(6R)-6-[(3S,5S,9R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-methylideneheptanoyl]amino]-2-(4-methoxyphenyl)acetate with MolForge

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Related Compounds

(3R,9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 166155048
(3S,4S,5S,9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162844910
(3S,5S,9R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
CID 70292293
17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 73228406
(3S,4S,5S,9R,10S,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 101270782
17-(5-ethyl-6-methylheptan-2-yl)-4,10,13-trimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 634717
(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170325659
(3S,5S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91750714
(3S,5S,10S,13R,14R,17R)-17-[(2R)-5-(dimethylamino)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 45269391
[(3R,5S,9R,10S,11S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125032665
(3S,5S,9R,10S,13R,17R)-17-[(2R,4S)-4-deuterio-6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
CID 25240397
10,13-dimethyl-17-(4-propan-2-ylsulfanylbutan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71591013

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(6R)-6-[(3S,5S,9R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-methylideneheptanoyl]amino]-2-(4-methoxyphenyl)acetate?
The IUPAC name of methyl (2S)-2-[[(6R)-6-[(3S,5S,9R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-methylideneheptanoyl]amino]-2-(4-methoxyphenyl)acetate (CID 15225918) is methyl (2S)-2-[[(6R)-6-[(3S,5S,9R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-methylideneheptanoyl]amino]-2-(4-methoxyphenyl)acetate.
What is the SMILES notation for methyl (2S)-2-[[(6R)-6-[(3S,5S,9R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-methylideneheptanoyl]amino]-2-(4-methoxyphenyl)acetate?
The canonical SMILES for methyl (2S)-2-[[(6R)-6-[(3S,5S,9R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-methylideneheptanoyl]amino]-2-(4-methoxyphenyl)acetate is C=C(C(=O)N[C@H](C(=O)OC)c1ccc(OC)cc1)C(C)CC[C@@H](C)[C@H]1CCC2=C3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of methyl (2S)-2-[[(6R)-6-[(3S,5S,9R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-methylideneheptanoyl]amino]-2-(4-methoxyphenyl)acetate?
The InChIKey is BEYVKBYMKUKSOX-KUXNKPOUSA-N. The full InChI is InChI=1S/C38H55NO5/c1-23(25(3)35(41)39-34(36(42)44-7)26-10-13-29(43-6)14-11-26)8-9-24(2)31-16-17-32-30-15-12-27-22-28(40)18-20-37(27,4)33(30)19-21-38(31,32)5/h10-11,13-14,23-24,27-28,31,33-34,40H,3,8-9,12,15-22H2,1-2,4-7H3,(H,39,41)/t23?,24-,27+,28+,31-,33+,34+,37+,38-/m1/s1.
What are the key properties of methyl (2S)-2-[[(6R)-6-[(3S,5S,9R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-methylideneheptanoyl]amino]-2-(4-methoxyphenyl)acetate?
methyl (2S)-2-[[(6R)-6-[(3S,5S,9R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-methylideneheptanoyl]amino]-2-(4-methoxyphenyl)acetate has a molecular weight of 605.86 g/mol, XLogP of 7.72, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(6R)-6-[(3S,5S,9R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-methylideneheptanoyl]amino]-2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 15225918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).