[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 5-(4-methylpiperazin-1-yl)pentanoate

C30H48N2O6 — CID 15618118

IUPAC[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 5-(4-methylpiperazin-1-yl)pentanoate
SMILESC=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)CCCCN1CCN(C)CC1)C=C1C(C)(C)CC[C@H](O)[C@@]12C
InChIInChI=1S/C30H48N2O6/c1-8-27(4)20-23(34)30(36)28(5)21(26(2,3)13-12-22(28)33)19-24(29(30,6)38-27)37-25(35)11-9-10-14-32-17-15-31(7)16-18-32/h8,19,22,24,33,36H,1,9-18,20H2,2-7H3/t22-,24-,27-,28+,29+,30-/m0/s1
InChIKeyZITQDZGWTPVNII-NTUQRXMFSA-N
MW532.72 g/mol
LogP2.87
Rot. Bonds7

About [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 5-(4-methylpiperazin-1-yl)pentanoate

[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 5-(4-methylpiperazin-1-yl)pentanoate (PubChem CID 15618118) has the molecular formula C30H48N2O6 and a molecular weight of 532.72 g/mol. Its IUPAC name is [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 5-(4-methylpiperazin-1-yl)pentanoate.

Molecular Properties

Compound Name[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 5-(4-methylpiperazin-1-yl)pentanoate
PubChem CID15618118
Molecular FormulaC30H48N2O6
Molecular Weight532.72 g/mol
Exact Mass532.35
IUPAC Name[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 5-(4-methylpiperazin-1-yl)pentanoate
SMILESC=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)CCCCN1CCN(C)CC1)C=C1C(C)(C)CC[C@H](O)[C@@]12C
InChIInChI=1S/C30H48N2O6/c1-8-27(4)20-23(34)30(36)28(5)21(26(2,3)13-12-22(28)33)19-24(29(30,6)38-27)37-25(35)11-9-10-14-32-17-15-31(7)16-18-32/h8,19,22,24,33,36H,1,9-18,20H2,2-7H3/t22-,24-,27-,28+,29+,30-/m0/s1
InChIKeyZITQDZGWTPVNII-NTUQRXMFSA-N
XLogP2.87
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.72
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 5-(4-methylpiperazin-1-yl)pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 5-(4-methylpiperazin-1-yl)pentanoate?
The IUPAC name of [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 5-(4-methylpiperazin-1-yl)pentanoate (CID 15618118) is [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 5-(4-methylpiperazin-1-yl)pentanoate.
What is the SMILES notation for [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 5-(4-methylpiperazin-1-yl)pentanoate?
The canonical SMILES for [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 5-(4-methylpiperazin-1-yl)pentanoate is C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)CCCCN1CCN(C)CC1)C=C1C(C)(C)CC[C@H](O)[C@@]12C.
What is the InChIKey of [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 5-(4-methylpiperazin-1-yl)pentanoate?
The InChIKey is ZITQDZGWTPVNII-NTUQRXMFSA-N. The full InChI is InChI=1S/C30H48N2O6/c1-8-27(4)20-23(34)30(36)28(5)21(26(2,3)13-12-22(28)33)19-24(29(30,6)38-27)37-25(35)11-9-10-14-32-17-15-31(7)16-18-32/h8,19,22,24,33,36H,1,9-18,20H2,2-7H3/t22-,24-,27-,28+,29+,30-/m0/s1.
What are the key properties of [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 5-(4-methylpiperazin-1-yl)pentanoate?
[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 5-(4-methylpiperazin-1-yl)pentanoate has a molecular weight of 532.72 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] 5-(4-methylpiperazin-1-yl)pentanoate is sourced from PubChem (CID 15618118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).