[(4aR,5R,6S,6aR,11aR,11bR)-9-(furan-3-yl)-5-hydroxy-8-methoxy-4,4,6a,10,11b-pentamethyl-3-oxo-5,6,11,11a-tetrahydro-4aH-benzo[a]fluoren-6-yl] acetate

C29H34O6 — CID 162861926

IUPAC[(4aR,5R,6S,6aR,11aR,11bR)-9-(furan-3-yl)-5-hydroxy-8-methoxy-4,4,6a,10,11b-pentamethyl-3-oxo-5,6,11,11a-tetrahydro-4aH-benzo[a]fluoren-6-yl] acetate
SMILESCOc1cc2c(c(C)c1-c1ccoc1)C[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3[C@@H](O)[C@@H](OC(C)=O)[C@@]21C
InChIInChI=1S/C29H34O6/c1-15-18-12-21-28(5)10-8-22(31)27(3,4)25(28)24(32)26(35-16(2)30)29(21,6)19(18)13-20(33-7)23(15)17-9-11-34-14-17/h8-11,13-14,21,24-26,32H,12H2,1-7H3/t21-,24-,25+,26-,28-,29+/m1/s1
InChIKeyBDQKZZPCFZMXOD-UFROVMDMSA-N
MW478.59 g/mol
LogP4.79
Rot. Bonds3

About [(4aR,5R,6S,6aR,11aR,11bR)-9-(furan-3-yl)-5-hydroxy-8-methoxy-4,4,6a,10,11b-pentamethyl-3-oxo-5,6,11,11a-tetrahydro-4aH-benzo[a]fluoren-6-yl] acetate

[(4aR,5R,6S,6aR,11aR,11bR)-9-(furan-3-yl)-5-hydroxy-8-methoxy-4,4,6a,10,11b-pentamethyl-3-oxo-5,6,11,11a-tetrahydro-4aH-benzo[a]fluoren-6-yl] acetate (PubChem CID 162861926) has the molecular formula C29H34O6 and a molecular weight of 478.59 g/mol. Its IUPAC name is [(4aR,5R,6S,6aR,11aR,11bR)-9-(furan-3-yl)-5-hydroxy-8-methoxy-4,4,6a,10,11b-pentamethyl-3-oxo-5,6,11,11a-tetrahydro-4aH-benzo[a]fluoren-6-yl] acetate.

Molecular Properties

Compound Name[(4aR,5R,6S,6aR,11aR,11bR)-9-(furan-3-yl)-5-hydroxy-8-methoxy-4,4,6a,10,11b-pentamethyl-3-oxo-5,6,11,11a-tetrahydro-4aH-benzo[a]fluoren-6-yl] acetate
PubChem CID162861926
Molecular FormulaC29H34O6
Molecular Weight478.59 g/mol
Exact Mass478.24
IUPAC Name[(4aR,5R,6S,6aR,11aR,11bR)-9-(furan-3-yl)-5-hydroxy-8-methoxy-4,4,6a,10,11b-pentamethyl-3-oxo-5,6,11,11a-tetrahydro-4aH-benzo[a]fluoren-6-yl] acetate
SMILESCOc1cc2c(c(C)c1-c1ccoc1)C[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3[C@@H](O)[C@@H](OC(C)=O)[C@@]21C
InChIInChI=1S/C29H34O6/c1-15-18-12-21-28(5)10-8-22(31)27(3,4)25(28)24(32)26(35-16(2)30)29(21,6)19(18)13-20(33-7)23(15)17-9-11-34-14-17/h8-11,13-14,21,24-26,32H,12H2,1-7H3/t21-,24-,25+,26-,28-,29+/m1/s1
InChIKeyBDQKZZPCFZMXOD-UFROVMDMSA-N
XLogP4.79
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4aR,5R,6S,6aR,11aR,11bR)-9-(furan-3-yl)-5-hydroxy-8-methoxy-4,4,6a,10,11b-pentamethyl-3-oxo-5,6,11,11a-tetrahydro-4aH-benzo[a]fluoren-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,5R,6S,6aR,11aR,11bR)-9-(furan-3-yl)-5-hydroxy-8-methoxy-4,4,6a,10,11b-pentamethyl-3-oxo-5,6,11,11a-tetrahydro-4aH-benzo[a]fluoren-6-yl] acetate?
The IUPAC name of [(4aR,5R,6S,6aR,11aR,11bR)-9-(furan-3-yl)-5-hydroxy-8-methoxy-4,4,6a,10,11b-pentamethyl-3-oxo-5,6,11,11a-tetrahydro-4aH-benzo[a]fluoren-6-yl] acetate (CID 162861926) is [(4aR,5R,6S,6aR,11aR,11bR)-9-(furan-3-yl)-5-hydroxy-8-methoxy-4,4,6a,10,11b-pentamethyl-3-oxo-5,6,11,11a-tetrahydro-4aH-benzo[a]fluoren-6-yl] acetate.
What is the SMILES notation for [(4aR,5R,6S,6aR,11aR,11bR)-9-(furan-3-yl)-5-hydroxy-8-methoxy-4,4,6a,10,11b-pentamethyl-3-oxo-5,6,11,11a-tetrahydro-4aH-benzo[a]fluoren-6-yl] acetate?
The canonical SMILES for [(4aR,5R,6S,6aR,11aR,11bR)-9-(furan-3-yl)-5-hydroxy-8-methoxy-4,4,6a,10,11b-pentamethyl-3-oxo-5,6,11,11a-tetrahydro-4aH-benzo[a]fluoren-6-yl] acetate is COc1cc2c(c(C)c1-c1ccoc1)C[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3[C@@H](O)[C@@H](OC(C)=O)[C@@]21C.
What is the InChIKey of [(4aR,5R,6S,6aR,11aR,11bR)-9-(furan-3-yl)-5-hydroxy-8-methoxy-4,4,6a,10,11b-pentamethyl-3-oxo-5,6,11,11a-tetrahydro-4aH-benzo[a]fluoren-6-yl] acetate?
The InChIKey is BDQKZZPCFZMXOD-UFROVMDMSA-N. The full InChI is InChI=1S/C29H34O6/c1-15-18-12-21-28(5)10-8-22(31)27(3,4)25(28)24(32)26(35-16(2)30)29(21,6)19(18)13-20(33-7)23(15)17-9-11-34-14-17/h8-11,13-14,21,24-26,32H,12H2,1-7H3/t21-,24-,25+,26-,28-,29+/m1/s1.
What are the key properties of [(4aR,5R,6S,6aR,11aR,11bR)-9-(furan-3-yl)-5-hydroxy-8-methoxy-4,4,6a,10,11b-pentamethyl-3-oxo-5,6,11,11a-tetrahydro-4aH-benzo[a]fluoren-6-yl] acetate?
[(4aR,5R,6S,6aR,11aR,11bR)-9-(furan-3-yl)-5-hydroxy-8-methoxy-4,4,6a,10,11b-pentamethyl-3-oxo-5,6,11,11a-tetrahydro-4aH-benzo[a]fluoren-6-yl] acetate has a molecular weight of 478.59 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5R,6S,6aR,11aR,11bR)-9-(furan-3-yl)-5-hydroxy-8-methoxy-4,4,6a,10,11b-pentamethyl-3-oxo-5,6,11,11a-tetrahydro-4aH-benzo[a]fluoren-6-yl] acetate is sourced from PubChem (CID 162861926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).