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

C22H31NO6S — CID 91414533

IUPAC[2-ethoxy-2-[(13S)-2-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]acetyl]sulfamic acid
SMILESCCOC(C(=O)NS(=O)(=O)O)c1cc2c(cc1O)C1CC[C@]3(C)CCCC3C1CC2
InChIInChI=1S/C22H31NO6S/c1-3-29-20(21(25)23-30(26,27)28)17-11-13-6-7-15-14(16(13)12-19(17)24)8-10-22(2)9-4-5-18(15)22/h11-12,14-15,18,20,24H,3-10H2,1-2H3,(H,23,25)(H,26,27,28)/t14?,15?,18?,20?,22-/m0/s1
InChIKeyTTYCRXKAWJVTIX-HMYXACTGSA-N
MW437.56 g/mol
LogP3.63
Rot. Bonds5

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

[2-ethoxy-2-[(13S)-2-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]acetyl]sulfamic acid (PubChem CID 91414533) has the molecular formula C22H31NO6S and a molecular weight of 437.56 g/mol. Its IUPAC name is [2-ethoxy-2-[(13S)-2-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]acetyl]sulfamic acid.

Molecular Properties

Compound Name[2-ethoxy-2-[(13S)-2-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]acetyl]sulfamic acid
PubChem CID91414533
Molecular FormulaC22H31NO6S
Molecular Weight437.56 g/mol
Exact Mass437.19
IUPAC Name[2-ethoxy-2-[(13S)-2-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]acetyl]sulfamic acid
SMILESCCOC(C(=O)NS(=O)(=O)O)c1cc2c(cc1O)C1CC[C@]3(C)CCCC3C1CC2
InChIInChI=1S/C22H31NO6S/c1-3-29-20(21(25)23-30(26,27)28)17-11-13-6-7-15-14(16(13)12-19(17)24)8-10-22(2)9-4-5-18(15)22/h11-12,14-15,18,20,24H,3-10H2,1-2H3,(H,23,25)(H,26,27,28)/t14?,15?,18?,20?,22-/m0/s1
InChIKeyTTYCRXKAWJVTIX-HMYXACTGSA-N
XLogP3.63
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(6aS)-3-ethyl-6a-methyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] N-acetylsulfamate
CID 10454783
[(13S)-2-(2-hydroxyethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
CID 91406242
(13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) sulfate
CID 25202424
(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;sulfamic acid
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2-ethyl-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 174488284
(8S,9S,13S,14S)-2-butanoyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
CID 67803168
actinium;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 22950890
[(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,13R,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 14055916
[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-bromopropanoate
CID 70547764
[(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen carbonate
CID 68518924
(13S)-3-(methoxymethoxy)-13-methyl-2-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 59676564

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-2-[(13S)-2-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]acetyl]sulfamic acid?
The IUPAC name of [2-ethoxy-2-[(13S)-2-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]acetyl]sulfamic acid (CID 91414533) is [2-ethoxy-2-[(13S)-2-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]acetyl]sulfamic acid.
What is the SMILES notation for [2-ethoxy-2-[(13S)-2-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]acetyl]sulfamic acid?
The canonical SMILES for [2-ethoxy-2-[(13S)-2-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]acetyl]sulfamic acid is CCOC(C(=O)NS(=O)(=O)O)c1cc2c(cc1O)C1CC[C@]3(C)CCCC3C1CC2.
What is the InChIKey of [2-ethoxy-2-[(13S)-2-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]acetyl]sulfamic acid?
The InChIKey is TTYCRXKAWJVTIX-HMYXACTGSA-N. The full InChI is InChI=1S/C22H31NO6S/c1-3-29-20(21(25)23-30(26,27)28)17-11-13-6-7-15-14(16(13)12-19(17)24)8-10-22(2)9-4-5-18(15)22/h11-12,14-15,18,20,24H,3-10H2,1-2H3,(H,23,25)(H,26,27,28)/t14?,15?,18?,20?,22-/m0/s1.
What are the key properties of [2-ethoxy-2-[(13S)-2-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]acetyl]sulfamic acid?
[2-ethoxy-2-[(13S)-2-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]acetyl]sulfamic acid has a molecular weight of 437.56 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-2-[(13S)-2-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]acetyl]sulfamic acid is sourced from PubChem (CID 91414533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).