1-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea

C31H45N3O5 — CID 90009709

IUPAC1-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea
SMILESC[C@]12CC[C@H](NC(=O)NCCN3CCC(O)C3)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIInChI=1S/C31H45N3O5/c1-29-11-7-22(33-28(37)32-14-16-34-15-10-23(35)18-34)17-21(29)4-5-26-25(29)8-12-30(2)24(9-13-31(26,30)38)20-3-6-27(36)39-19-20/h3,6,17,19,22-26,35,38H,4-5,7-16,18H2,1-2H3,(H2,32,33,37)/t22-,23?,24+,25-,26+,29-,30+,31-/m0/s1
InChIKeyUUSNGLSDPKEICE-ARNAIMBHSA-N
MW539.72 g/mol
LogP3.54
Rot. Bonds5

About 1-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea

1-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea (PubChem CID 90009709) has the molecular formula C31H45N3O5 and a molecular weight of 539.72 g/mol. Its IUPAC name is 1-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea
PubChem CID90009709
Molecular FormulaC31H45N3O5
Molecular Weight539.72 g/mol
Exact Mass539.34
IUPAC Name1-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea
SMILESC[C@]12CC[C@H](NC(=O)NCCN3CCC(O)C3)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIInChI=1S/C31H45N3O5/c1-29-11-7-22(33-28(37)32-14-16-34-15-10-23(35)18-34)17-21(29)4-5-26-25(29)8-12-30(2)24(9-13-31(26,30)38)20-3-6-27(36)39-19-20/h3,6,17,19,22-26,35,38H,4-5,7-16,18H2,1-2H3,(H2,32,33,37)/t22-,23?,24+,25-,26+,29-,30+,31-/m0/s1
InChIKeyUUSNGLSDPKEICE-ARNAIMBHSA-N
XLogP3.54
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.72
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea with MolForge

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Related Compounds

[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]carbamate
CID 140590129
[(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypyrrolidine-1-carboxylate
CID 155269178
[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] formate
CID 138469292
(3R)-N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 90009429
5-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 87370308
7-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoic acid
CID 10459540
5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 143939780
(3S,8R,9S,10S,13R,14R,17S)-3,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 99573846
5-[(13R,14S,17R)-14-hydroxy-3-imino-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 89343760
5-[(3E)-14-hydroxy-10,13-dimethyl-3-(5-piperidin-1-ylpentoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 143729159
N-[(3S,4S,5S)-4,5-dihydroxy-6-[[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-methoxyamino]oxan-3-yl]-2,2,2-trifluoroacetamide
CID 58572352
5-[(3S,10R,13R,14S,17R)-3-[[(3S,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 58572327

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea?
The IUPAC name of 1-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea (CID 90009709) is 1-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea.
What is the SMILES notation for 1-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea?
The canonical SMILES for 1-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea is C[C@]12CC[C@H](NC(=O)NCCN3CCC(O)C3)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O.
What is the InChIKey of 1-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea?
The InChIKey is UUSNGLSDPKEICE-ARNAIMBHSA-N. The full InChI is InChI=1S/C31H45N3O5/c1-29-11-7-22(33-28(37)32-14-16-34-15-10-23(35)18-34)17-21(29)4-5-26-25(29)8-12-30(2)24(9-13-31(26,30)38)20-3-6-27(36)39-19-20/h3,6,17,19,22-26,35,38H,4-5,7-16,18H2,1-2H3,(H2,32,33,37)/t22-,23?,24+,25-,26+,29-,30+,31-/m0/s1.
What are the key properties of 1-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea?
1-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea has a molecular weight of 539.72 g/mol, XLogP of 3.54, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea is sourced from PubChem (CID 90009709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).