[(13S)-13-methyl-6-methylidene-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate

C19H25NO3S — CID 91586559

IUPAC[(13S)-13-methyl-6-methylidene-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate
SMILESC=C1CC2C(CC[C@]3(C)CCCC23)c2ccc(OS(N)(=O)=O)cc21
InChIInChI=1S/C19H25NO3S/c1-12-10-17-15(7-9-19(2)8-3-4-18(17)19)14-6-5-13(11-16(12)14)23-24(20,21)22/h5-6,11,15,17-18H,1,3-4,7-10H2,2H3,(H2,20,21,22)/t15?,17?,18?,19-/m0/s1
InChIKeyAGSJWBKOQYYRSA-LWRKGQLUSA-N
MW347.48 g/mol
LogP3.99
Rot. Bonds2

About [(13S)-13-methyl-6-methylidene-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate

[(13S)-13-methyl-6-methylidene-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate (PubChem CID 91586559) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is [(13S)-13-methyl-6-methylidene-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate.

Molecular Properties

Compound Name[(13S)-13-methyl-6-methylidene-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate
PubChem CID91586559
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Name[(13S)-13-methyl-6-methylidene-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate
SMILESC=C1CC2C(CC[C@]3(C)CCCC23)c2ccc(OS(N)(=O)=O)cc21
InChIInChI=1S/C19H25NO3S/c1-12-10-17-15(7-9-19(2)8-3-4-18(17)19)14-6-5-13(11-16(12)14)23-24(20,21)22/h5-6,11,15,17-18H,1,3-4,7-10H2,2H3,(H2,20,21,22)/t15?,17?,18?,19-/m0/s1
InChIKeyAGSJWBKOQYYRSA-LWRKGQLUSA-N
XLogP3.99
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) sulfate
CID 25202424
[(8S,9S,13S,14S)-6-hydroxyimino-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate
CID 152759241
(8S,9S,13R,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 14055916
trimethyl-[[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]silane
CID 22296261
[(6aS,12S)-12-hydroxy-3-methoxy-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] sulfamate
CID 10046235
2-[(13S)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 173390729
[(13S)-2-(2-hydroxyethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
CID 91406242
[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 91751488
(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;sulfamic acid
CID 67413853
[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 101456305
O-[[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]] N,N-dimethylcarbamothioate
CID 88611761
(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine
CID 54057772

Frequently Asked Questions

What is the IUPAC name of [(13S)-13-methyl-6-methylidene-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate?
The IUPAC name of [(13S)-13-methyl-6-methylidene-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate (CID 91586559) is [(13S)-13-methyl-6-methylidene-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate.
What is the SMILES notation for [(13S)-13-methyl-6-methylidene-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate?
The canonical SMILES for [(13S)-13-methyl-6-methylidene-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate is C=C1CC2C(CC[C@]3(C)CCCC23)c2ccc(OS(N)(=O)=O)cc21.
What is the InChIKey of [(13S)-13-methyl-6-methylidene-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate?
The InChIKey is AGSJWBKOQYYRSA-LWRKGQLUSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-12-10-17-15(7-9-19(2)8-3-4-18(17)19)14-6-5-13(11-16(12)14)23-24(20,21)22/h5-6,11,15,17-18H,1,3-4,7-10H2,2H3,(H2,20,21,22)/t15?,17?,18?,19-/m0/s1.
What are the key properties of [(13S)-13-methyl-6-methylidene-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate?
[(13S)-13-methyl-6-methylidene-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate has a molecular weight of 347.48 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S)-13-methyl-6-methylidene-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate is sourced from PubChem (CID 91586559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).