[6-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate;N,N-diethylethanamine

C33H57NO10S — CID 22210469

IUPAC[6-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate;N,N-diethylethanamine
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OC5OC(COS(=O)(=O)O)C(O)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@]12C.CCN(CC)CC
InChIInChI=1S/C27H42O10S.C6H15N/c1-14(28)18-6-7-19-17-5-4-15-12-16(8-10-26(15,2)20(17)9-11-27(18,19)3)36-25-24(31)23(30)22(29)21(37-25)13-35-38(32,33)34;1-4-7(5-2)6-3/h4,16-25,29-31H,5-13H2,1-3H3,(H,32,33,34);4-6H2,1-3H3/t16?,17-,18+,19-,20-,21?,22?,23?,24?,25?,26-,27+;/m0./s1
InChIKeyFLFWXCNFIZJOTL-LEUCFKIASA-N
MW659.88 g/mol
LogP3.51
Rot. Bonds9

About [6-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate;N,N-diethylethanamine

[6-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate;N,N-diethylethanamine (PubChem CID 22210469) has the molecular formula C33H57NO10S and a molecular weight of 659.88 g/mol. Its IUPAC name is [6-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate;N,N-diethylethanamine.

Molecular Properties

Compound Name[6-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate;N,N-diethylethanamine
PubChem CID22210469
Molecular FormulaC33H57NO10S
Molecular Weight659.88 g/mol
Exact Mass659.37
IUPAC Name[6-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate;N,N-diethylethanamine
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OC5OC(COS(=O)(=O)O)C(O)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@]12C.CCN(CC)CC
InChIInChI=1S/C27H42O10S.C6H15N/c1-14(28)18-6-7-19-17-5-4-15-12-16(8-10-26(15,2)20(17)9-11-27(18,19)3)36-25-24(31)23(30)22(29)21(37-25)13-35-38(32,33)34;1-4-7(5-2)6-3/h4,16-25,29-31H,5-13H2,1-3H3,(H,32,33,34);4-6H2,1-3H3/t16?,17-,18+,19-,20-,21?,22?,23?,24?,25?,26-,27+;/m0./s1
InChIKeyFLFWXCNFIZJOTL-LEUCFKIASA-N
XLogP3.51
TPSA163.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.88
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [6-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate;N,N-diethylethanamine with MolForge

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Related Compounds

6-[(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 4215528
[(3R,8R,9R,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 10668470
bis(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) oxalate
CID 53468674
[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] prop-2-enoate
CID 11187844
1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 11036531
CID 59761024
CID 59761024
[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate
CID 170325621
[(2R,3S,4S,5R,6S)-6-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl tetradecanoate
CID 67992038
[(2R,3S,4S,5R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-deuteriodocosanoate
CID 170583291
(2S,3R,4S,5S,6R)-2-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(pentoxymethyl)oxane-3,4,5-triol
CID 69399932
[(2R,3R,4S,5R,6R)-2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 57057629
[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate
CID 67415614

Frequently Asked Questions

What is the IUPAC name of [6-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate;N,N-diethylethanamine?
The IUPAC name of [6-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate;N,N-diethylethanamine (CID 22210469) is [6-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate;N,N-diethylethanamine.
What is the SMILES notation for [6-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate;N,N-diethylethanamine?
The canonical SMILES for [6-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate;N,N-diethylethanamine is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OC5OC(COS(=O)(=O)O)C(O)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@]12C.CCN(CC)CC.
What is the InChIKey of [6-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate;N,N-diethylethanamine?
The InChIKey is FLFWXCNFIZJOTL-LEUCFKIASA-N. The full InChI is InChI=1S/C27H42O10S.C6H15N/c1-14(28)18-6-7-19-17-5-4-15-12-16(8-10-26(15,2)20(17)9-11-27(18,19)3)36-25-24(31)23(30)22(29)21(37-25)13-35-38(32,33)34;1-4-7(5-2)6-3/h4,16-25,29-31H,5-13H2,1-3H3,(H,32,33,34);4-6H2,1-3H3/t16?,17-,18+,19-,20-,21?,22?,23?,24?,25?,26-,27+;/m0./s1.
What are the key properties of [6-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate;N,N-diethylethanamine?
[6-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate;N,N-diethylethanamine has a molecular weight of 659.88 g/mol, XLogP of 3.51, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate;N,N-diethylethanamine is sourced from PubChem (CID 22210469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).