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

C28H45NO7 — CID 10505800

IUPAC[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] N-(cyclohexylmethyl)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](OC(=O)NCC3CCCCC3)[C@H](O)[C@@]2(C)O1
InChIInChI=1S/C28H45NO7/c1-7-25(4)15-19(31)28(34)26(5)18(30)13-14-24(2,3)21(26)20(22(32)27(28,6)36-25)35-23(33)29-16-17-11-9-8-10-12-17/h7,17-18,20-22,30,32,34H,1,8-16H2,2-6H3,(H,29,33)/t18-,20-,21-,22-,25-,26-,27+,28-/m0/s1
InChIKeyRDUBCQLWDMGTNG-FCTGTBMNSA-N
MW507.67 g/mol
LogP3.26
Rot. Bonds4

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

[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] N-(cyclohexylmethyl)carbamate (PubChem CID 10505800) has the molecular formula C28H45NO7 and a molecular weight of 507.67 g/mol. Its IUPAC name is [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] N-(cyclohexylmethyl)carbamate.

Molecular Properties

Compound Name[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] N-(cyclohexylmethyl)carbamate
PubChem CID10505800
Molecular FormulaC28H45NO7
Molecular Weight507.67 g/mol
Exact Mass507.32
IUPAC Name[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] N-(cyclohexylmethyl)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](OC(=O)NCC3CCCCC3)[C@H](O)[C@@]2(C)O1
InChIInChI=1S/C28H45NO7/c1-7-25(4)15-19(31)28(34)26(5)18(30)13-14-24(2,3)21(26)20(22(32)27(28,6)36-25)35-23(33)29-16-17-11-9-8-10-12-17/h7,17-18,20-22,30,32,34H,1,8-16H2,2-6H3,(H,29,33)/t18-,20-,21-,22-,25-,26-,27+,28-/m0/s1
InChIKeyRDUBCQLWDMGTNG-FCTGTBMNSA-N
XLogP3.26
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.67
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] N-(cyclohexylmethyl)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-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] N-(cyclohexylmethyl)carbamate?
The IUPAC name of [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] N-(cyclohexylmethyl)carbamate (CID 10505800) is [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] N-(cyclohexylmethyl)carbamate.
What is the SMILES notation for [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] N-(cyclohexylmethyl)carbamate?
The canonical SMILES for [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] N-(cyclohexylmethyl)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](OC(=O)NCC3CCCCC3)[C@H](O)[C@@]2(C)O1.
What is the InChIKey of [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] N-(cyclohexylmethyl)carbamate?
The InChIKey is RDUBCQLWDMGTNG-FCTGTBMNSA-N. The full InChI is InChI=1S/C28H45NO7/c1-7-25(4)15-19(31)28(34)26(5)18(30)13-14-24(2,3)21(26)20(22(32)27(28,6)36-25)35-23(33)29-16-17-11-9-8-10-12-17/h7,17-18,20-22,30,32,34H,1,8-16H2,2-6H3,(H,29,33)/t18-,20-,21-,22-,25-,26-,27+,28-/m0/s1.
What are the key properties of [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] N-(cyclohexylmethyl)carbamate?
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] N-(cyclohexylmethyl)carbamate has a molecular weight of 507.67 g/mol, XLogP of 3.26, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] N-(cyclohexylmethyl)carbamate is sourced from PubChem (CID 10505800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).