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

C32H43F3N2O4 — CID 6724975

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]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESCC(C)NC(=O)N(Cc1ccc(OC(F)(F)F)cc1)C[C@]1(O)CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C32H43F3N2O4/c1-20(2)36-28(39)37(18-21-5-8-24(9-6-21)41-32(33,34)35)19-31(40)16-13-27-25-10-7-22-17-23(38)11-14-29(22,3)26(25)12-15-30(27,31)4/h5-10,20,23,26-27,38,40H,11-19H2,1-4H3,(H,36,39)/t23-,26-,27-,29-,30-,31+/m0/s1
InChIKeyQLOICDJCXDJFIR-NNYFMQEBSA-N
MW576.70 g/mol
LogP6.48
Rot. Bonds6

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]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea

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 (PubChem CID 6724975) has the molecular formula C32H43F3N2O4 and a molecular weight of 576.70 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]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea.

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]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID6724975
Molecular FormulaC32H43F3N2O4
Molecular Weight576.70 g/mol
Exact Mass576.32
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]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESCC(C)NC(=O)N(Cc1ccc(OC(F)(F)F)cc1)C[C@]1(O)CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C32H43F3N2O4/c1-20(2)36-28(39)37(18-21-5-8-24(9-6-21)41-32(33,34)35)19-31(40)16-13-27-25-10-7-22-17-23(38)11-14-29(22,3)26(25)12-15-30(27,31)4/h5-10,20,23,26-27,38,40H,11-19H2,1-4H3,(H,36,39)/t23-,26-,27-,29-,30-,31+/m0/s1
InChIKeyQLOICDJCXDJFIR-NNYFMQEBSA-N
XLogP6.48
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea with MolForge

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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]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
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]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea (CID 6724975) 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]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea.
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]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
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]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea is CC(C)NC(=O)N(Cc1ccc(OC(F)(F)F)cc1)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]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is QLOICDJCXDJFIR-NNYFMQEBSA-N. The full InChI is InChI=1S/C32H43F3N2O4/c1-20(2)36-28(39)37(18-21-5-8-24(9-6-21)41-32(33,34)35)19-31(40)16-13-27-25-10-7-22-17-23(38)11-14-29(22,3)26(25)12-15-30(27,31)4/h5-10,20,23,26-27,38,40H,11-19H2,1-4H3,(H,36,39)/t23-,26-,27-,29-,30-,31+/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]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
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 has a molecular weight of 576.70 g/mol, XLogP of 6.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 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]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 6724975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).