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

C21H29NO5S — CID 53361061

IUPAC[(8S,9S,13S,14S,17S)-17-acetyl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
SMILESCOc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]12
InChIInChI=1S/C21H29NO5S/c1-12(23)17-6-7-18-15-5-4-13-10-20(27-28(22,24)25)19(26-3)11-16(13)14(15)8-9-21(17,18)2/h10-11,14-15,17-18H,4-9H2,1-3H3,(H2,22,24,25)/t14-,15+,17+,18-,21+/m0/s1
InChIKeyQWVICRLYVWMTNQ-BSEUJLJWSA-N
MW407.53 g/mol
LogP3.34
Rot. Bonds4

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

[(8S,9S,13S,14S,17S)-17-acetyl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate (PubChem CID 53361061) has the molecular formula C21H29NO5S and a molecular weight of 407.53 g/mol. Its IUPAC name is [(8S,9S,13S,14S,17S)-17-acetyl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate.

Molecular Properties

Compound Name[(8S,9S,13S,14S,17S)-17-acetyl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
PubChem CID53361061
Molecular FormulaC21H29NO5S
Molecular Weight407.53 g/mol
Exact Mass407.18
IUPAC Name[(8S,9S,13S,14S,17S)-17-acetyl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
SMILESCOc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]12
InChIInChI=1S/C21H29NO5S/c1-12(23)17-6-7-18-15-5-4-13-10-20(27-28(22,24)25)19(26-3)11-16(13)14(15)8-9-21(17,18)2/h10-11,14-15,17-18H,4-9H2,1-3H3,(H2,22,24,25)/t14-,15+,17+,18-,21+/m0/s1
InChIKeyQWVICRLYVWMTNQ-BSEUJLJWSA-N
XLogP3.34
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(8S,9S,13S,14S,17S)-17-acetyl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate?
The IUPAC name of [(8S,9S,13S,14S,17S)-17-acetyl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate (CID 53361061) is [(8S,9S,13S,14S,17S)-17-acetyl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate.
What is the SMILES notation for [(8S,9S,13S,14S,17S)-17-acetyl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate?
The canonical SMILES for [(8S,9S,13S,14S,17S)-17-acetyl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate is COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]12.
What is the InChIKey of [(8S,9S,13S,14S,17S)-17-acetyl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate?
The InChIKey is QWVICRLYVWMTNQ-BSEUJLJWSA-N. The full InChI is InChI=1S/C21H29NO5S/c1-12(23)17-6-7-18-15-5-4-13-10-20(27-28(22,24)25)19(26-3)11-16(13)14(15)8-9-21(17,18)2/h10-11,14-15,17-18H,4-9H2,1-3H3,(H2,22,24,25)/t14-,15+,17+,18-,21+/m0/s1.
What are the key properties of [(8S,9S,13S,14S,17S)-17-acetyl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate?
[(8S,9S,13S,14S,17S)-17-acetyl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate has a molecular weight of 407.53 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,13S,14S,17S)-17-acetyl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate is sourced from PubChem (CID 53361061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).