acetyl-[(1R,2S,4S,6S,7S,10S)-6-hydroxy-13-methoxy-7-methyl-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trienyl]sulfamic acid

C22H29NO6S — CID 69378775

IUPACacetyl-[(1R,2S,4S,6S,7S,10S)-6-hydroxy-13-methoxy-7-methyl-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trienyl]sulfamic acid
SMILESCOc1cc2c(cc1N(C(C)=O)S(=O)(=O)O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)C[C@@H]3C[C@]312
InChIInChI=1S/C22H29NO6S/c1-12(24)23(30(26,27)28)18-8-13-4-5-17-15(16(13)10-19(18)29-3)6-7-21(2)20(25)9-14-11-22(14,17)21/h8,10,14-15,17,20,25H,4-7,9,11H2,1-3H3,(H,26,27,28)/t14-,15-,17-,20+,21-,22+/m1/s1
InChIKeyWTYDVTIBNQLDCM-CJUOQOSKSA-N
MW435.54 g/mol
LogP3.07
Rot. Bonds3

About acetyl-[(1R,2S,4S,6S,7S,10S)-6-hydroxy-13-methoxy-7-methyl-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trienyl]sulfamic acid

acetyl-[(1R,2S,4S,6S,7S,10S)-6-hydroxy-13-methoxy-7-methyl-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trienyl]sulfamic acid (PubChem CID 69378775) has the molecular formula C22H29NO6S and a molecular weight of 435.54 g/mol. Its IUPAC name is acetyl-[(1R,2S,4S,6S,7S,10S)-6-hydroxy-13-methoxy-7-methyl-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trienyl]sulfamic acid.

Molecular Properties

Compound Nameacetyl-[(1R,2S,4S,6S,7S,10S)-6-hydroxy-13-methoxy-7-methyl-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trienyl]sulfamic acid
PubChem CID69378775
Molecular FormulaC22H29NO6S
Molecular Weight435.54 g/mol
Exact Mass435.17
IUPAC Nameacetyl-[(1R,2S,4S,6S,7S,10S)-6-hydroxy-13-methoxy-7-methyl-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trienyl]sulfamic acid
SMILESCOc1cc2c(cc1N(C(C)=O)S(=O)(=O)O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)C[C@@H]3C[C@]312
InChIInChI=1S/C22H29NO6S/c1-12(24)23(30(26,27)28)18-8-13-4-5-17-15(16(13)10-19(18)29-3)6-7-21(2)20(25)9-14-11-22(14,17)21/h8,10,14-15,17,20,25H,4-7,9,11H2,1-3H3,(H,26,27,28)/t14-,15-,17-,20+,21-,22+/m1/s1
InChIKeyWTYDVTIBNQLDCM-CJUOQOSKSA-N
XLogP3.07
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetyl-[(1R,2S,4S,6S,7S,10S)-6-hydroxy-13-methoxy-7-methyl-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trienyl]sulfamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2R,4R,6S,7S,10S)-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl]-phenylcarbamic acid
CID 67638333
[(1R,2R,4R,6S,7S,10S)-7-methyl-14-prop-1-enyl-6-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-phenylcarbamate
CID 70599100
(13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-carboxamide
CID 58791086
[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N-acetylsulfamate
CID 67414045
[(8R,9S,13S,14S,17S)-3-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 101243150
(13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
CID 58791089
(8S,9R,13R,14R,17R)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 133126652
[(1R,2S,4R,6S,7R,10S)-14-methoxy-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trien-6-yl] acetate
CID 102001644
[(1S,2R,11S,14S,15R,16S,17S)-16,17-dihydroxy-7-methoxy-14,16-dimethyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] acetate
CID 15969969
methyl (1S,2R,11S,14S,15S,16S,17S)-15-acetyloxy-16,17-dihydroxy-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-16-carboxylate
CID 15977778
[(1R,2R,11S,14S,15S,19R)-19-acetyl-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate
CID 10786813
[(8R,9S,13S,14S)-3-acetyloxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 22296491

Frequently Asked Questions

What is the IUPAC name of acetyl-[(1R,2S,4S,6S,7S,10S)-6-hydroxy-13-methoxy-7-methyl-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trienyl]sulfamic acid?
The IUPAC name of acetyl-[(1R,2S,4S,6S,7S,10S)-6-hydroxy-13-methoxy-7-methyl-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trienyl]sulfamic acid (CID 69378775) is acetyl-[(1R,2S,4S,6S,7S,10S)-6-hydroxy-13-methoxy-7-methyl-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trienyl]sulfamic acid.
What is the SMILES notation for acetyl-[(1R,2S,4S,6S,7S,10S)-6-hydroxy-13-methoxy-7-methyl-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trienyl]sulfamic acid?
The canonical SMILES for acetyl-[(1R,2S,4S,6S,7S,10S)-6-hydroxy-13-methoxy-7-methyl-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trienyl]sulfamic acid is COc1cc2c(cc1N(C(C)=O)S(=O)(=O)O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)C[C@@H]3C[C@]312.
What is the InChIKey of acetyl-[(1R,2S,4S,6S,7S,10S)-6-hydroxy-13-methoxy-7-methyl-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trienyl]sulfamic acid?
The InChIKey is WTYDVTIBNQLDCM-CJUOQOSKSA-N. The full InChI is InChI=1S/C22H29NO6S/c1-12(24)23(30(26,27)28)18-8-13-4-5-17-15(16(13)10-19(18)29-3)6-7-21(2)20(25)9-14-11-22(14,17)21/h8,10,14-15,17,20,25H,4-7,9,11H2,1-3H3,(H,26,27,28)/t14-,15-,17-,20+,21-,22+/m1/s1.
What are the key properties of acetyl-[(1R,2S,4S,6S,7S,10S)-6-hydroxy-13-methoxy-7-methyl-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trienyl]sulfamic acid?
acetyl-[(1R,2S,4S,6S,7S,10S)-6-hydroxy-13-methoxy-7-methyl-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trienyl]sulfamic acid has a molecular weight of 435.54 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl-[(1R,2S,4S,6S,7S,10S)-6-hydroxy-13-methoxy-7-methyl-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trienyl]sulfamic acid is sourced from PubChem (CID 69378775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).