[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] N-[2-(dimethylamino)ethyl]carbamate

C25H42N2O7 — CID 10576774

IUPAC[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] N-[2-(dimethylamino)ethyl]carbamate
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCN(C)C)[C@@]2(C)O1
InChIInChI=1S/C25H42N2O7/c1-9-22(4)14-16(29)25(32)23(5)15(28)10-11-21(2,3)18(23)17(30)19(24(25,6)34-22)33-20(31)26-12-13-27(7)8/h9,15,17-19,28,30,32H,1,10-14H2,2-8H3,(H,26,31)/t15-,17-,18-,19-,22-,23-,24+,25-/m0/s1
InChIKeyJIXWXTSXGZSJQW-OCJTYSPUSA-N
MW482.62 g/mol
LogP1.24
Rot. Bonds5

About [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] N-[2-(dimethylamino)ethyl]carbamate

[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] N-[2-(dimethylamino)ethyl]carbamate (PubChem CID 10576774) has the molecular formula C25H42N2O7 and a molecular weight of 482.62 g/mol. Its IUPAC name is [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] N-[2-(dimethylamino)ethyl]carbamate.

Molecular Properties

Compound Name[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] N-[2-(dimethylamino)ethyl]carbamate
PubChem CID10576774
Molecular FormulaC25H42N2O7
Molecular Weight482.62 g/mol
Exact Mass482.30
IUPAC Name[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] N-[2-(dimethylamino)ethyl]carbamate
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCN(C)C)[C@@]2(C)O1
InChIInChI=1S/C25H42N2O7/c1-9-22(4)14-16(29)25(32)23(5)15(28)10-11-21(2,3)18(23)17(30)19(24(25,6)34-22)33-20(31)26-12-13-27(7)8/h9,15,17-19,28,30,32H,1,10-14H2,2-8H3,(H,26,31)/t15-,17-,18-,19-,22-,23-,24+,25-/m0/s1
InChIKeyJIXWXTSXGZSJQW-OCJTYSPUSA-N
XLogP1.24
TPSA128.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] N-[2-(dimethylamino)ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] N-[2-(dimethylamino)ethyl]carbamate?
The IUPAC name of [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] N-[2-(dimethylamino)ethyl]carbamate (CID 10576774) is [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] N-[2-(dimethylamino)ethyl]carbamate.
What is the SMILES notation for [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] N-[2-(dimethylamino)ethyl]carbamate?
The canonical SMILES for [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] N-[2-(dimethylamino)ethyl]carbamate is C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCN(C)C)[C@@]2(C)O1.
What is the InChIKey of [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] N-[2-(dimethylamino)ethyl]carbamate?
The InChIKey is JIXWXTSXGZSJQW-OCJTYSPUSA-N. The full InChI is InChI=1S/C25H42N2O7/c1-9-22(4)14-16(29)25(32)23(5)15(28)10-11-21(2,3)18(23)17(30)19(24(25,6)34-22)33-20(31)26-12-13-27(7)8/h9,15,17-19,28,30,32H,1,10-14H2,2-8H3,(H,26,31)/t15-,17-,18-,19-,22-,23-,24+,25-/m0/s1.
What are the key properties of [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] N-[2-(dimethylamino)ethyl]carbamate?
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] N-[2-(dimethylamino)ethyl]carbamate has a molecular weight of 482.62 g/mol, XLogP of 1.24, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] N-[2-(dimethylamino)ethyl]carbamate is sourced from PubChem (CID 10576774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).