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

C38H44N2O3 — CID 6724989

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-(naphthalen-1-ylmethyl)-3-phenylurea
SMILESC[C@]12CC[C@H](O)CC1=CC=C1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CN(Cc1cccc2ccccc12)C(=O)Nc1ccccc1
InChIInChI=1S/C38H44N2O3/c1-36-20-17-30(41)23-28(36)15-16-32-33(36)18-21-37(2)34(32)19-22-38(37,43)25-40(35(42)39-29-12-4-3-5-13-29)24-27-11-8-10-26-9-6-7-14-31(26)27/h3-16,30,33-34,41,43H,17-25H2,1-2H3,(H,39,42)/t30-,33-,34-,36-,37-,38+/m0/s1
InChIKeyPFHVIPVCWWLSSV-NIPRKYCJSA-N
MW576.78 g/mol
LogP7.85
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-(naphthalen-1-ylmethyl)-3-phenylurea

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 (PubChem CID 6724989) has the molecular formula C38H44N2O3 and a molecular weight of 576.78 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-(naphthalen-1-ylmethyl)-3-phenylurea.

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-(naphthalen-1-ylmethyl)-3-phenylurea
PubChem CID6724989
Molecular FormulaC38H44N2O3
Molecular Weight576.78 g/mol
Exact Mass576.34
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-(naphthalen-1-ylmethyl)-3-phenylurea
SMILESC[C@]12CC[C@H](O)CC1=CC=C1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CN(Cc1cccc2ccccc12)C(=O)Nc1ccccc1
InChIInChI=1S/C38H44N2O3/c1-36-20-17-30(41)23-28(36)15-16-32-33(36)18-21-37(2)34(32)19-22-38(37,43)25-40(35(42)39-29-12-4-3-5-13-29)24-27-11-8-10-26-9-6-7-14-31(26)27/h3-16,30,33-34,41,43H,17-25H2,1-2H3,(H,39,42)/t30-,33-,34-,36-,37-,38+/m0/s1
InChIKeyPFHVIPVCWWLSSV-NIPRKYCJSA-N
XLogP7.85
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.78
LogP ≤ 57.85
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-(naphthalen-1-ylmethyl)-3-phenylurea 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]-1-(naphthalen-1-ylmethyl)-3-phenylurea?
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-(naphthalen-1-ylmethyl)-3-phenylurea (CID 6724989) 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-(naphthalen-1-ylmethyl)-3-phenylurea.
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-(naphthalen-1-ylmethyl)-3-phenylurea?
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-(naphthalen-1-ylmethyl)-3-phenylurea is C[C@]12CC[C@H](O)CC1=CC=C1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CN(Cc1cccc2ccccc12)C(=O)Nc1ccccc1.
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-(naphthalen-1-ylmethyl)-3-phenylurea?
The InChIKey is PFHVIPVCWWLSSV-NIPRKYCJSA-N. The full InChI is InChI=1S/C38H44N2O3/c1-36-20-17-30(41)23-28(36)15-16-32-33(36)18-21-37(2)34(32)19-22-38(37,43)25-40(35(42)39-29-12-4-3-5-13-29)24-27-11-8-10-26-9-6-7-14-31(26)27/h3-16,30,33-34,41,43H,17-25H2,1-2H3,(H,39,42)/t30-,33-,34-,36-,37-,38+/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-(naphthalen-1-ylmethyl)-3-phenylurea?
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 has a molecular weight of 576.78 g/mol, XLogP of 7.85, 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-(naphthalen-1-ylmethyl)-3-phenylurea is sourced from PubChem (CID 6724989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).