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

C22H32N2O5S — CID 68959927

IUPAC[(6S,8S,9S,13S,14S)-6-acetamido-13-ethyl-2-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
SMILESCC[C@@]12CCC[C@H]1[C@@H]1C[C@H](NC(C)=O)c3cc(OS(N)(=O)=O)c(OC)cc3[C@H]1CC2
InChIInChI=1S/C22H32N2O5S/c1-4-22-8-5-6-18(22)16-10-19(24-13(2)25)17-12-21(29-30(23,26)27)20(28-3)11-15(17)14(16)7-9-22/h11-12,14,16,18-19H,4-10H2,1-3H3,(H,24,25)(H2,23,26,27)/t14-,16-,18+,19+,22+/m1/s1
InChIKeyXYQCYDOHJLUZPT-HEQLHBKPSA-N
MW436.57 g/mol
LogP3.55
Rot. Bonds5

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

[(6S,8S,9S,13S,14S)-6-acetamido-13-ethyl-2-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate (PubChem CID 68959927) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is [(6S,8S,9S,13S,14S)-6-acetamido-13-ethyl-2-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate.

Molecular Properties

Compound Name[(6S,8S,9S,13S,14S)-6-acetamido-13-ethyl-2-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
PubChem CID68959927
Molecular FormulaC22H32N2O5S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC Name[(6S,8S,9S,13S,14S)-6-acetamido-13-ethyl-2-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
SMILESCC[C@@]12CCC[C@H]1[C@@H]1C[C@H](NC(C)=O)c3cc(OS(N)(=O)=O)c(OC)cc3[C@H]1CC2
InChIInChI=1S/C22H32N2O5S/c1-4-22-8-5-6-18(22)16-10-19(24-13(2)25)17-12-21(29-30(23,26)27)20(28-3)11-15(17)14(16)7-9-22/h11-12,14,16,18-19H,4-10H2,1-3H3,(H,24,25)(H2,23,26,27)/t14-,16-,18+,19+,22+/m1/s1
InChIKeyXYQCYDOHJLUZPT-HEQLHBKPSA-N
XLogP3.55
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(6S,8S,9S,13S,14S)-6-acetamido-13-ethyl-2-methoxy-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 [(6S,8S,9S,13S,14S)-6-acetamido-13-ethyl-2-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate?
The IUPAC name of [(6S,8S,9S,13S,14S)-6-acetamido-13-ethyl-2-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate (CID 68959927) is [(6S,8S,9S,13S,14S)-6-acetamido-13-ethyl-2-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate.
What is the SMILES notation for [(6S,8S,9S,13S,14S)-6-acetamido-13-ethyl-2-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate?
The canonical SMILES for [(6S,8S,9S,13S,14S)-6-acetamido-13-ethyl-2-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate is CC[C@@]12CCC[C@H]1[C@@H]1C[C@H](NC(C)=O)c3cc(OS(N)(=O)=O)c(OC)cc3[C@H]1CC2.
What is the InChIKey of [(6S,8S,9S,13S,14S)-6-acetamido-13-ethyl-2-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate?
The InChIKey is XYQCYDOHJLUZPT-HEQLHBKPSA-N. The full InChI is InChI=1S/C22H32N2O5S/c1-4-22-8-5-6-18(22)16-10-19(24-13(2)25)17-12-21(29-30(23,26)27)20(28-3)11-15(17)14(16)7-9-22/h11-12,14,16,18-19H,4-10H2,1-3H3,(H,24,25)(H2,23,26,27)/t14-,16-,18+,19+,22+/m1/s1.
What are the key properties of [(6S,8S,9S,13S,14S)-6-acetamido-13-ethyl-2-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate?
[(6S,8S,9S,13S,14S)-6-acetamido-13-ethyl-2-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate has a molecular weight of 436.57 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8S,9S,13S,14S)-6-acetamido-13-ethyl-2-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate is sourced from PubChem (CID 68959927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).