1-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-propan-2-ylurea

C34H54N2O3 — CID 6724923

IUPAC1-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C)C[C@]1(O)CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C34H54N2O3/c1-21(2)35-30(38)36(19-22-7-8-23-18-29(22)31(23,3)4)20-34(39)16-13-28-26-10-9-24-17-25(37)11-14-32(24,5)27(26)12-15-33(28,34)6/h9-10,21-23,25,27-29,37,39H,7-8,11-20H2,1-6H3,(H,35,38)/t22-,23-,25-,27-,28-,29-,32-,33-,34+/m0/s1
InChIKeyHUSHSBNJZCXOJV-VBYDEYQQSA-N
MW538.82 g/mol
LogP6.45
Rot. Bonds5

About 1-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-propan-2-ylurea

1-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-propan-2-ylurea (PubChem CID 6724923) has the molecular formula C34H54N2O3 and a molecular weight of 538.82 g/mol. Its IUPAC name is 1-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-propan-2-ylurea
PubChem CID6724923
Molecular FormulaC34H54N2O3
Molecular Weight538.82 g/mol
Exact Mass538.41
IUPAC Name1-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C)C[C@]1(O)CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C34H54N2O3/c1-21(2)35-30(38)36(19-22-7-8-23-18-29(22)31(23,3)4)20-34(39)16-13-28-26-10-9-24-17-25(37)11-14-32(24,5)27(26)12-15-33(28,34)6/h9-10,21-23,25,27-29,37,39H,7-8,11-20H2,1-6H3,(H,35,38)/t22-,23-,25-,27-,28-,29-,32-,33-,34+/m0/s1
InChIKeyHUSHSBNJZCXOJV-VBYDEYQQSA-N
XLogP6.45
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.82
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-propan-2-ylurea with MolForge

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Related Compounds

N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]methanesulfonamide
CID 6724926
1-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-1-(3-methoxypropyl)-3-propan-2-ylurea
CID 6724897
1-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 6724975
1-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea
CID 6724962
1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-propan-2-ylurea
CID 4081848
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate
CID 6724893
1-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-1-(naphthalen-1-ylmethyl)-3-phenylurea
CID 6724989
1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-propan-2-ylurea
CID 3276717
17-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 3663721
ethyl N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-(naphthalen-1-ylmethyl)carbamate
CID 6724995
(5-methyl-2-propan-2-ylcyclohexyl) N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-(3-methoxypropyl)carbamate
CID 3272508
naphthalen-2-yl N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylcarbamate
CID 6724892

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-propan-2-ylurea (CID 6724923) is 1-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)N(C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C)C[C@]1(O)CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of 1-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-propan-2-ylurea?
The InChIKey is HUSHSBNJZCXOJV-VBYDEYQQSA-N. The full InChI is InChI=1S/C34H54N2O3/c1-21(2)35-30(38)36(19-22-7-8-23-18-29(22)31(23,3)4)20-34(39)16-13-28-26-10-9-24-17-25(37)11-14-32(24,5)27(26)12-15-33(28,34)6/h9-10,21-23,25,27-29,37,39H,7-8,11-20H2,1-6H3,(H,35,38)/t22-,23-,25-,27-,28-,29-,32-,33-,34+/m0/s1.
What are the key properties of 1-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-propan-2-ylurea?
1-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-propan-2-ylurea has a molecular weight of 538.82 g/mol, XLogP of 6.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 6724923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).