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

C25H31NO4S — CID 87396758

IUPAC[(8R,9S,13S,14S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
SMILESC[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@H]2OS(N)(=O)=O
InChIInChI=1S/C25H31NO4S/c1-25-14-13-21-20-10-8-19(29-16-17-5-3-2-4-6-17)15-18(20)7-9-22(21)23(25)11-12-24(25)30-31(26,27)28/h2-6,8,10,15,21-24H,7,9,11-14,16H2,1H3,(H2,26,27,28)/t21-,22-,23+,24-,25+/m1/s1
InChIKeyZVRJYNHYHOXJGC-RXFVIIJJSA-N
MW441.59 g/mol
LogP4.71
Rot. Bonds5

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

[(8R,9S,13S,14S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate (PubChem CID 87396758) has the molecular formula C25H31NO4S and a molecular weight of 441.59 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate.

Molecular Properties

Compound Name[(8R,9S,13S,14S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
PubChem CID87396758
Molecular FormulaC25H31NO4S
Molecular Weight441.59 g/mol
Exact Mass441.20
IUPAC Name[(8R,9S,13S,14S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
SMILESC[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@H]2OS(N)(=O)=O
InChIInChI=1S/C25H31NO4S/c1-25-14-13-21-20-10-8-19(29-16-17-5-3-2-4-6-17)15-18(20)7-9-22(21)23(25)11-12-24(25)30-31(26,27)28/h2-6,8,10,15,21-24H,7,9,11-14,16H2,1H3,(H2,26,27,28)/t21-,22-,23+,24-,25+/m1/s1
InChIKeyZVRJYNHYHOXJGC-RXFVIIJJSA-N
XLogP4.71
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[[(13S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol
CID 22858087
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) sulfamate
CID 22024169
3-[[(8R,9S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propan-1-ol
CID 126565127
(13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-(dimethylamino)acetate
CID 123736879
(8R,9S,13S,14S)-17-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 137465529
(8R,9S,13S,14S,15R,16R,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 71509098
(13S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 177290867
(8R,9S,13S,14S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 102513792
[(8S,9S,13R,14S,17S)-13-methyl-3-methylsulfonyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] methanesulfonate
CID 98564597
(8R,9R,13S,14R,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 131700391
(8S,9R,13R,14R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene
CID 131700269
(8R,9S,13S,14S,17S)-3,17-bis(ethoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 171379467

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate?
The IUPAC name of [(8R,9S,13S,14S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate (CID 87396758) is [(8R,9S,13S,14S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate.
What is the SMILES notation for [(8R,9S,13S,14S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate?
The canonical SMILES for [(8R,9S,13S,14S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate is C[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@H]2OS(N)(=O)=O.
What is the InChIKey of [(8R,9S,13S,14S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate?
The InChIKey is ZVRJYNHYHOXJGC-RXFVIIJJSA-N. The full InChI is InChI=1S/C25H31NO4S/c1-25-14-13-21-20-10-8-19(29-16-17-5-3-2-4-6-17)15-18(20)7-9-22(21)23(25)11-12-24(25)30-31(26,27)28/h2-6,8,10,15,21-24H,7,9,11-14,16H2,1H3,(H2,26,27,28)/t21-,22-,23+,24-,25+/m1/s1.
What are the key properties of [(8R,9S,13S,14S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate?
[(8R,9S,13S,14S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate has a molecular weight of 441.59 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate is sourced from PubChem (CID 87396758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).