[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-(2H-tetrazol-5-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate

C22H31N5O3S — CID 25171974

IUPAC[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-(2H-tetrazol-5-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
SMILESCCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](Cc3nn[nH]n3)CC[C@@H]12
InChIInChI=1S/C22H31N5O3S/c1-3-13-10-18-14(11-20(13)30-31(23,28)29)4-6-17-16(18)8-9-22(2)15(5-7-19(17)22)12-21-24-26-27-25-21/h10-11,15-17,19H,3-9,12H2,1-2H3,(H2,23,28,29)(H,24,25,26,27)/t15-,16+,17-,19+,22-/m1/s1
InChIKeyDCYSWQLWJGNDDR-QGAUHXJISA-N
MW445.59 g/mol
LogP3.06
Rot. Bonds5

About [(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-(2H-tetrazol-5-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate

[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-(2H-tetrazol-5-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate (PubChem CID 25171974) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is [(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-(2H-tetrazol-5-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate.

Molecular Properties

Compound Name[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-(2H-tetrazol-5-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
PubChem CID25171974
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC Name[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-(2H-tetrazol-5-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
SMILESCCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](Cc3nn[nH]n3)CC[C@@H]12
InChIInChI=1S/C22H31N5O3S/c1-3-13-10-18-14(11-20(13)30-31(23,28)29)4-6-17-16(18)8-9-22(2)15(5-7-19(17)22)12-21-24-26-27-25-21/h10-11,15-17,19H,3-9,12H2,1-2H3,(H2,23,28,29)(H,24,25,26,27)/t15-,16+,17-,19+,22-/m1/s1
InChIKeyDCYSWQLWJGNDDR-QGAUHXJISA-N
XLogP3.06
TPSA123.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-(2H-tetrazol-5-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate with MolForge

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Related Compounds

[(13S,17S)-2-ethyl-13-methyl-17-(nitromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
CID 71167187
[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
CID 25172193
ethyl 2-[(13R,17R)-2-ethyl-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetate
CID 58636533
[(13S,17R)-17-(dicyanomethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
CID 88977415
5-[[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-methyltetrazole
CID 25171552
[(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] methanesulfonate
CID 46196910
(8S,9S,13S,14S,17S)-2-ethyl-13-methyl-17-(methylsulfonylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 46197020
O-[[(13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxysulfanyloxy]hydroxylamine
CID 58972051
[(9S,13S)-2-methoxy-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
CID 89367583
[(13S)-2-methoxy-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
CID 23646377
[(13S,17S)-2-methoxy-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate
CID 71167183
[(13S,17S)-17-hydroxy-13-methyl-2-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
CID 10135454

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-(2H-tetrazol-5-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate?
The IUPAC name of [(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-(2H-tetrazol-5-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate (CID 25171974) is [(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-(2H-tetrazol-5-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate.
What is the SMILES notation for [(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-(2H-tetrazol-5-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate?
The canonical SMILES for [(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-(2H-tetrazol-5-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate is CCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](Cc3nn[nH]n3)CC[C@@H]12.
What is the InChIKey of [(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-(2H-tetrazol-5-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate?
The InChIKey is DCYSWQLWJGNDDR-QGAUHXJISA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-3-13-10-18-14(11-20(13)30-31(23,28)29)4-6-17-16(18)8-9-22(2)15(5-7-19(17)22)12-21-24-26-27-25-21/h10-11,15-17,19H,3-9,12H2,1-2H3,(H2,23,28,29)(H,24,25,26,27)/t15-,16+,17-,19+,22-/m1/s1.
What are the key properties of [(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-(2H-tetrazol-5-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate?
[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-(2H-tetrazol-5-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate has a molecular weight of 445.59 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-(2H-tetrazol-5-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate is sourced from PubChem (CID 25171974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).