[(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

C28H40FNO6 — CID 11976688

IUPAC[(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
SMILESCCCC(C)NC(=O)O[C@@]1(CO)C(=O)[C@@]2(C)C[C@H](O)[C@@]3(F)C(CCC4=CC(=O)C=C[C@@]43C)C2C[C@@H]1C
InChIInChI=1S/C28H40FNO6/c1-6-7-17(3)30-24(35)36-27(15-31)16(2)12-21-20-9-8-18-13-19(32)10-11-26(18,5)28(20,29)22(33)14-25(21,4)23(27)34/h10-11,13,16-17,20-22,31,33H,6-9,12,14-15H2,1-5H3,(H,30,35)/t16-,17?,20?,21?,22-,25-,26-,27+,28-/m0/s1
InChIKeyZECBEGXXSRBDKZ-AKNHLVDWSA-N
MW505.63 g/mol
LogP3.82
Rot. Bonds5

About [(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

[(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 (PubChem CID 11976688) has the molecular formula C28H40FNO6 and a molecular weight of 505.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11976688
Molecular FormulaC28H40FNO6
Molecular Weight505.63 g/mol
Exact Mass505.28
IUPAC Name[(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
SMILESCCCC(C)NC(=O)O[C@@]1(CO)C(=O)[C@@]2(C)C[C@H](O)[C@@]3(F)C(CCC4=CC(=O)C=C[C@@]43C)C2C[C@@H]1C
InChIInChI=1S/C28H40FNO6/c1-6-7-17(3)30-24(35)36-27(15-31)16(2)12-21-20-9-8-18-13-19(32)10-11-26(18,5)28(20,29)22(33)14-25(21,4)23(27)34/h10-11,13,16-17,20-22,31,33H,6-9,12,14-15H2,1-5H3,(H,30,35)/t16-,17?,20?,21?,22-,25-,26-,27+,28-/m0/s1
InChIKeyZECBEGXXSRBDKZ-AKNHLVDWSA-N
XLogP3.82
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.63
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(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
(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
(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,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,14R,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] butanoate
CID 125181195
1-O-[(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-O-methyl 2-methylpropanedioate
CID 88636494
(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylpropanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 12962441
(17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) propanoate
CID 23277212
N-butyl-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 15607935
[(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
[(8S,9R,10S,13S,14S,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] propanoate
CID 67924445

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCC(C)NC(=O)O[C@@]1(CO)C(=O)[C@@]2(C)C[C@H](O)[C@@]3(F)C(CCC4=CC(=O)C=C[C@@]43C)C2C[C@@H]1C.
What is the InChIKey of [(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?
The InChIKey is ZECBEGXXSRBDKZ-AKNHLVDWSA-N. The full InChI is InChI=1S/C28H40FNO6/c1-6-7-17(3)30-24(35)36-27(15-31)16(2)12-21-20-9-8-18-13-19(32)10-11-26(18,5)28(20,29)22(33)14-25(21,4)23(27)34/h10-11,13,16-17,20-22,31,33H,6-9,12,14-15H2,1-5H3,(H,30,35)/t16-,17?,20?,21?,22-,25-,26-,27+,28-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 505.63 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11976688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).