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

C28H46N2O4 — CID 6724897

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-(3-methoxypropyl)-3-propan-2-ylurea
SMILESCOCCCN(C[C@]1(O)CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)NC(C)C
InChIInChI=1S/C28H46N2O4/c1-19(2)29-25(32)30(15-6-16-34-5)18-28(33)14-11-24-22-8-7-20-17-21(31)9-12-26(20,3)23(22)10-13-27(24,28)4/h7-8,19,21,23-24,31,33H,6,9-18H2,1-5H3,(H,29,32)/t21-,23-,24-,26-,27-,28+/m0/s1
InChIKeyXMDHMZQBVVSBBX-KVFJRNHVSA-N
MW474.69 g/mol
LogP4.42
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-(3-methoxypropyl)-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-(3-methoxypropyl)-3-propan-2-ylurea (PubChem CID 6724897) has the molecular formula C28H46N2O4 and a molecular weight of 474.69 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-(3-methoxypropyl)-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-(3-methoxypropyl)-3-propan-2-ylurea
PubChem CID6724897
Molecular FormulaC28H46N2O4
Molecular Weight474.69 g/mol
Exact Mass474.35
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-(3-methoxypropyl)-3-propan-2-ylurea
SMILESCOCCCN(C[C@]1(O)CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)NC(C)C
InChIInChI=1S/C28H46N2O4/c1-19(2)29-25(32)30(15-6-16-34-5)18-28(33)14-11-24-22-8-7-20-17-21(31)9-12-26(20,3)23(22)10-13-27(24,28)4/h7-8,19,21,23-24,31,33H,6,9-18H2,1-5H3,(H,29,32)/t21-,23-,24-,26-,27-,28+/m0/s1
InChIKeyXMDHMZQBVVSBBX-KVFJRNHVSA-N
XLogP4.42
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.69
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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-(3-methoxypropyl)-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-(3-methoxypropyl)-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-(3-methoxypropyl)-3-propan-2-ylurea (CID 6724897) 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-(3-methoxypropyl)-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-(3-methoxypropyl)-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-(3-methoxypropyl)-3-propan-2-ylurea is COCCCN(C[C@]1(O)CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)NC(C)C.
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-(3-methoxypropyl)-3-propan-2-ylurea?
The InChIKey is XMDHMZQBVVSBBX-KVFJRNHVSA-N. The full InChI is InChI=1S/C28H46N2O4/c1-19(2)29-25(32)30(15-6-16-34-5)18-28(33)14-11-24-22-8-7-20-17-21(31)9-12-26(20,3)23(22)10-13-27(24,28)4/h7-8,19,21,23-24,31,33H,6,9-18H2,1-5H3,(H,29,32)/t21-,23-,24-,26-,27-,28+/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-(3-methoxypropyl)-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-(3-methoxypropyl)-3-propan-2-ylurea has a molecular weight of 474.69 g/mol, XLogP of 4.42, 7 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]-1-(3-methoxypropyl)-3-propan-2-ylurea is sourced from PubChem (CID 6724897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).