[(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-piperidin-1-ylethyl)carbamate

C28H46N2O7 — CID 10649691

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-piperidin-1-ylethyl)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)NCCN3CCCCC3)[C@@]2(C)O1
InChIInChI=1S/C28H46N2O7/c1-7-25(4)17-19(32)28(35)26(5)18(31)11-12-24(2,3)21(26)20(33)22(27(28,6)37-25)36-23(34)29-13-16-30-14-9-8-10-15-30/h7,18,20-22,31,33,35H,1,8-17H2,2-6H3,(H,29,34)/t18-,20-,21-,22-,25-,26-,27+,28-/m0/s1
InChIKeySKSXASSXTOSPTG-FCTGTBMNSA-N
MW522.68 g/mol
LogP2.17
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-piperidin-1-ylethyl)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-piperidin-1-ylethyl)carbamate (PubChem CID 10649691) has the molecular formula C28H46N2O7 and a molecular weight of 522.68 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-piperidin-1-ylethyl)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-piperidin-1-ylethyl)carbamate
PubChem CID10649691
Molecular FormulaC28H46N2O7
Molecular Weight522.68 g/mol
Exact Mass522.33
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-piperidin-1-ylethyl)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)NCCN3CCCCC3)[C@@]2(C)O1
InChIInChI=1S/C28H46N2O7/c1-7-25(4)17-19(32)28(35)26(5)18(31)11-12-24(2,3)21(26)20(33)22(27(28,6)37-25)36-23(34)29-13-16-30-14-9-8-10-15-30/h7,18,20-22,31,33,35H,1,8-17H2,2-6H3,(H,29,34)/t18-,20-,21-,22-,25-,26-,27+,28-/m0/s1
InChIKeySKSXASSXTOSPTG-FCTGTBMNSA-N
XLogP2.17
TPSA128.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.68
LogP ≤ 52.17
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-piperidin-1-ylethyl)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-piperidin-1-ylethyl)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-piperidin-1-ylethyl)carbamate (CID 10649691) 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-piperidin-1-ylethyl)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-piperidin-1-ylethyl)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-piperidin-1-ylethyl)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)NCCN3CCCCC3)[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-piperidin-1-ylethyl)carbamate?
The InChIKey is SKSXASSXTOSPTG-FCTGTBMNSA-N. The full InChI is InChI=1S/C28H46N2O7/c1-7-25(4)17-19(32)28(35)26(5)18(31)11-12-24(2,3)21(26)20(33)22(27(28,6)37-25)36-23(34)29-13-16-30-14-9-8-10-15-30/h7,18,20-22,31,33,35H,1,8-17H2,2-6H3,(H,29,34)/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-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-piperidin-1-ylethyl)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-piperidin-1-ylethyl)carbamate has a molecular weight of 522.68 g/mol, XLogP of 2.17, 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-piperidin-1-ylethyl)carbamate is sourced from PubChem (CID 10649691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).