[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]urea

C20H28N2O3 — CID 46882700

IUPAC[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]urea
SMILESCOc1cc2c(cc1NC(N)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C20H28N2O3/c1-20-8-7-12-13(15(20)5-6-18(20)23)4-3-11-9-16(22-19(21)24)17(25-2)10-14(11)12/h9-10,12-13,15,18,23H,3-8H2,1-2H3,(H3,21,22,24)/t12-,13+,15-,18-,20-/m0/s1
InChIKeyRQAYITONVFJIHK-HZLQQORQSA-N
MW344.46 g/mol
LogP3.40
Rot. Bonds2

About [(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]urea

[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]urea (PubChem CID 46882700) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]urea.

Molecular Properties

Compound Name[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]urea
PubChem CID46882700
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]urea
SMILESCOc1cc2c(cc1NC(N)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C20H28N2O3/c1-20-8-7-12-13(15(20)5-6-18(20)23)4-3-11-9-16(22-19(21)24)17(25-2)10-14(11)12/h9-10,12-13,15,18,23H,3-8H2,1-2H3,(H3,21,22,24)/t12-,13+,15-,18-,20-/m0/s1
InChIKeyRQAYITONVFJIHK-HZLQQORQSA-N
XLogP3.40
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]urea?
The IUPAC name of [(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]urea (CID 46882700) is [(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]urea.
What is the SMILES notation for [(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]urea?
The canonical SMILES for [(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]urea is COc1cc2c(cc1NC(N)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of [(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]urea?
The InChIKey is RQAYITONVFJIHK-HZLQQORQSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-20-8-7-12-13(15(20)5-6-18(20)23)4-3-11-9-16(22-19(21)24)17(25-2)10-14(11)12/h9-10,12-13,15,18,23H,3-8H2,1-2H3,(H3,21,22,24)/t12-,13+,15-,18-,20-/m0/s1.
What are the key properties of [(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]urea?
[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]urea has a molecular weight of 344.46 g/mol, XLogP of 3.40, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]urea is sourced from PubChem (CID 46882700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).