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

C33H48N2O5 — CID 6724962

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-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea
SMILESCOc1ccc(CN(C[C@]2(O)CC[C@H]3C4=CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(=O)NC(C)C)c(OC)c1
InChIInChI=1S/C33H48N2O5/c1-21(2)34-30(37)35(19-22-7-9-25(39-5)18-29(22)40-6)20-33(38)16-13-28-26-10-8-23-17-24(36)11-14-31(23,3)27(26)12-15-32(28,33)4/h7-10,18,21,24,27-28,36,38H,11-17,19-20H2,1-6H3,(H,34,37)/t24-,27-,28-,31-,32-,33+/m0/s1
InChIKeyWGQWSKUYHNYQLO-AMNUUSQLSA-N
MW552.76 g/mol
LogP5.60
Rot. Bonds7

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-[(2,4-dimethoxyphenyl)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-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea (PubChem CID 6724962) has the molecular formula C33H48N2O5 and a molecular weight of 552.76 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-[(2,4-dimethoxyphenyl)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-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea
PubChem CID6724962
Molecular FormulaC33H48N2O5
Molecular Weight552.76 g/mol
Exact Mass552.36
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-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea
SMILESCOc1ccc(CN(C[C@]2(O)CC[C@H]3C4=CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(=O)NC(C)C)c(OC)c1
InChIInChI=1S/C33H48N2O5/c1-21(2)34-30(37)35(19-22-7-9-25(39-5)18-29(22)40-6)20-33(38)16-13-28-26-10-8-23-17-24(36)11-14-31(23,3)27(26)12-15-32(28,33)4/h7-10,18,21,24,27-28,36,38H,11-17,19-20H2,1-6H3,(H,34,37)/t24-,27-,28-,31-,32-,33+/m0/s1
InChIKeyWGQWSKUYHNYQLO-AMNUUSQLSA-N
XLogP5.60
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.76
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea 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-[(2,4-dimethoxyphenyl)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-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea (CID 6724962) 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-[(2,4-dimethoxyphenyl)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-[(2,4-dimethoxyphenyl)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-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea is COc1ccc(CN(C[C@]2(O)CC[C@H]3C4=CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(=O)NC(C)C)c(OC)c1.
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-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea?
The InChIKey is WGQWSKUYHNYQLO-AMNUUSQLSA-N. The full InChI is InChI=1S/C33H48N2O5/c1-21(2)34-30(37)35(19-22-7-9-25(39-5)18-29(22)40-6)20-33(38)16-13-28-26-10-8-23-17-24(36)11-14-31(23,3)27(26)12-15-32(28,33)4/h7-10,18,21,24,27-28,36,38H,11-17,19-20H2,1-6H3,(H,34,37)/t24-,27-,28-,31-,32-,33+/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-[(2,4-dimethoxyphenyl)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-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea has a molecular weight of 552.76 g/mol, XLogP of 5.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea is sourced from PubChem (CID 6724962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).