[(2S,3S,4aS,4bS,10aS,10bR,11S,12aS)-10b-fluoro-11-hydroxy-2-(hydroxymethyl)-3,10a,12a-trimethyl-1,8-dioxo-3,4,4a,4b,5,6,11,12-octahydrochrysen-2-yl] N-(1-adamantyl)carbamate

C33H44FNO6 — CID 11957738

IUPAC[(2S,3S,4aS,4bS,10aS,10bR,11S,12aS)-10b-fluoro-11-hydroxy-2-(hydroxymethyl)-3,10a,12a-trimethyl-1,8-dioxo-3,4,4a,4b,5,6,11,12-octahydrochrysen-2-yl] N-(1-adamantyl)carbamate
SMILESC[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)C(=O)[C@]1(CO)OC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C33H44FNO6/c1-18-8-25-24-5-4-22-12-23(37)6-7-30(22,3)33(24,34)26(38)16-29(25,2)27(39)32(18,17-36)41-28(40)35-31-13-19-9-20(14-31)11-21(10-19)15-31/h6-7,12,18-21,24-26,36,38H,4-5,8-11,13-17H2,1-3H3,(H,35,40)/t18-,19?,20?,21?,24-,25-,26-,29-,30-,31?,32+,33-/m0/s1
InChIKeyGLLQHEWVVWFJDI-ZNCAMXLSSA-N
MW569.71 g/mol
LogP4.60
Rot. Bonds3

About [(2S,3S,4aS,4bS,10aS,10bR,11S,12aS)-10b-fluoro-11-hydroxy-2-(hydroxymethyl)-3,10a,12a-trimethyl-1,8-dioxo-3,4,4a,4b,5,6,11,12-octahydrochrysen-2-yl] N-(1-adamantyl)carbamate

[(2S,3S,4aS,4bS,10aS,10bR,11S,12aS)-10b-fluoro-11-hydroxy-2-(hydroxymethyl)-3,10a,12a-trimethyl-1,8-dioxo-3,4,4a,4b,5,6,11,12-octahydrochrysen-2-yl] N-(1-adamantyl)carbamate (PubChem CID 11957738) has the molecular formula C33H44FNO6 and a molecular weight of 569.71 g/mol. Its IUPAC name is [(2S,3S,4aS,4bS,10aS,10bR,11S,12aS)-10b-fluoro-11-hydroxy-2-(hydroxymethyl)-3,10a,12a-trimethyl-1,8-dioxo-3,4,4a,4b,5,6,11,12-octahydrochrysen-2-yl] N-(1-adamantyl)carbamate.

Molecular Properties

Compound Name[(2S,3S,4aS,4bS,10aS,10bR,11S,12aS)-10b-fluoro-11-hydroxy-2-(hydroxymethyl)-3,10a,12a-trimethyl-1,8-dioxo-3,4,4a,4b,5,6,11,12-octahydrochrysen-2-yl] N-(1-adamantyl)carbamate
PubChem CID11957738
Molecular FormulaC33H44FNO6
Molecular Weight569.71 g/mol
Exact Mass569.32
IUPAC Name[(2S,3S,4aS,4bS,10aS,10bR,11S,12aS)-10b-fluoro-11-hydroxy-2-(hydroxymethyl)-3,10a,12a-trimethyl-1,8-dioxo-3,4,4a,4b,5,6,11,12-octahydrochrysen-2-yl] N-(1-adamantyl)carbamate
SMILESC[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)C(=O)[C@]1(CO)OC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C33H44FNO6/c1-18-8-25-24-5-4-22-12-23(37)6-7-30(22,3)33(24,34)26(38)16-29(25,2)27(39)32(18,17-36)41-28(40)35-31-13-19-9-20(14-31)11-21(10-19)15-31/h6-7,12,18-21,24-26,36,38H,4-5,8-11,13-17H2,1-3H3,(H,35,40)/t18-,19?,20?,21?,24-,25-,26-,29-,30-,31?,32+,33-/m0/s1
InChIKeyGLLQHEWVVWFJDI-ZNCAMXLSSA-N
XLogP4.60
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.71
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2S,3S,4aS,4bS,10aS,10bR,11S,12aS)-10b-fluoro-11-hydroxy-2-(hydroxymethyl)-3,10a,12a-trimethyl-1,8-dioxo-3,4,4a,4b,5,6,11,12-octahydrochrysen-2-yl] N-(1-adamantyl)carbamate with MolForge

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Related Compounds

[(2S,3S,10aS,10bR,11S,12aS)-10b-fluoro-11-hydroxy-2-(hydroxymethyl)-3,10a,12a-trimethyl-1,8-dioxo-3,4,4a,4b,5,6,11,12-octahydrochrysen-2-yl] N-pentan-2-ylcarbamate
CID 11976688
(2R,3R,4aS,4bS,10aS,10bR,11S,12aS)-10b-fluoro-2,3,11-trihydroxy-2-(2-hydroxyacetyl)-10a,12a-dimethyl-3,4,4a,4b,5,6,11,12-octahydrochrysene-1,8-dione
CID 154726069
10b-fluoro-2,3,11-trihydroxy-2,10a,12a-trimethyl-3,4,4a,4b,5,6,11,12-octahydrochrysene-1,8-dione
CID 4204365
(8S,10S,11S,13S,14S,16R,17R)-17-bromo-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 6454158
(8S,9R,10S,11S,13S,14S,16R)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 10925673
[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxy-oxido-oxophosphanium
CID 67374894
(9R,10S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 126561039
(9R,10S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 146158766
(8R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 175434953
(8S,9R,10S,11R,13R,14R,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124918511
(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 21140858
acetic acid;(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70542684

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4aS,4bS,10aS,10bR,11S,12aS)-10b-fluoro-11-hydroxy-2-(hydroxymethyl)-3,10a,12a-trimethyl-1,8-dioxo-3,4,4a,4b,5,6,11,12-octahydrochrysen-2-yl] N-(1-adamantyl)carbamate?
The IUPAC name of [(2S,3S,4aS,4bS,10aS,10bR,11S,12aS)-10b-fluoro-11-hydroxy-2-(hydroxymethyl)-3,10a,12a-trimethyl-1,8-dioxo-3,4,4a,4b,5,6,11,12-octahydrochrysen-2-yl] N-(1-adamantyl)carbamate (CID 11957738) is [(2S,3S,4aS,4bS,10aS,10bR,11S,12aS)-10b-fluoro-11-hydroxy-2-(hydroxymethyl)-3,10a,12a-trimethyl-1,8-dioxo-3,4,4a,4b,5,6,11,12-octahydrochrysen-2-yl] N-(1-adamantyl)carbamate.
What is the SMILES notation for [(2S,3S,4aS,4bS,10aS,10bR,11S,12aS)-10b-fluoro-11-hydroxy-2-(hydroxymethyl)-3,10a,12a-trimethyl-1,8-dioxo-3,4,4a,4b,5,6,11,12-octahydrochrysen-2-yl] N-(1-adamantyl)carbamate?
The canonical SMILES for [(2S,3S,4aS,4bS,10aS,10bR,11S,12aS)-10b-fluoro-11-hydroxy-2-(hydroxymethyl)-3,10a,12a-trimethyl-1,8-dioxo-3,4,4a,4b,5,6,11,12-octahydrochrysen-2-yl] N-(1-adamantyl)carbamate is C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)C(=O)[C@]1(CO)OC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2S,3S,4aS,4bS,10aS,10bR,11S,12aS)-10b-fluoro-11-hydroxy-2-(hydroxymethyl)-3,10a,12a-trimethyl-1,8-dioxo-3,4,4a,4b,5,6,11,12-octahydrochrysen-2-yl] N-(1-adamantyl)carbamate?
The InChIKey is GLLQHEWVVWFJDI-ZNCAMXLSSA-N. The full InChI is InChI=1S/C33H44FNO6/c1-18-8-25-24-5-4-22-12-23(37)6-7-30(22,3)33(24,34)26(38)16-29(25,2)27(39)32(18,17-36)41-28(40)35-31-13-19-9-20(14-31)11-21(10-19)15-31/h6-7,12,18-21,24-26,36,38H,4-5,8-11,13-17H2,1-3H3,(H,35,40)/t18-,19?,20?,21?,24-,25-,26-,29-,30-,31?,32+,33-/m0/s1.
What are the key properties of [(2S,3S,4aS,4bS,10aS,10bR,11S,12aS)-10b-fluoro-11-hydroxy-2-(hydroxymethyl)-3,10a,12a-trimethyl-1,8-dioxo-3,4,4a,4b,5,6,11,12-octahydrochrysen-2-yl] N-(1-adamantyl)carbamate?
[(2S,3S,4aS,4bS,10aS,10bR,11S,12aS)-10b-fluoro-11-hydroxy-2-(hydroxymethyl)-3,10a,12a-trimethyl-1,8-dioxo-3,4,4a,4b,5,6,11,12-octahydrochrysen-2-yl] N-(1-adamantyl)carbamate has a molecular weight of 569.71 g/mol, XLogP of 4.60, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4aS,4bS,10aS,10bR,11S,12aS)-10b-fluoro-11-hydroxy-2-(hydroxymethyl)-3,10a,12a-trimethyl-1,8-dioxo-3,4,4a,4b,5,6,11,12-octahydrochrysen-2-yl] N-(1-adamantyl)carbamate is sourced from PubChem (CID 11957738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).