[(6aS,10aR)-9-[di(propanoyl)amino]-3-heptan-3-yl-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] acetate

C30H45NO5 — CID 57013488

IUPAC[(6aS,10aR)-9-[di(propanoyl)amino]-3-heptan-3-yl-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] acetate
SMILESCCCCC(CC)c1cc(OC(C)=O)c2c(c1)OC(C)(C)[C@H]1CCC(N(C(=O)CC)C(=O)CC)C[C@@H]21
InChIInChI=1S/C30H45NO5/c1-8-12-13-20(9-2)21-16-25(35-19(5)32)29-23-18-22(31(27(33)10-3)28(34)11-4)14-15-24(23)30(6,7)36-26(29)17-21/h16-17,20,22-24H,8-15,18H2,1-7H3/t20?,22?,23-,24+/m1/s1
InChIKeyLYWLEWTWOOZMHD-GXYBFCANSA-N
MW499.69 g/mol
LogP6.89
Rot. Bonds9

About [(6aS,10aR)-9-[di(propanoyl)amino]-3-heptan-3-yl-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] acetate

[(6aS,10aR)-9-[di(propanoyl)amino]-3-heptan-3-yl-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] acetate (PubChem CID 57013488) has the molecular formula C30H45NO5 and a molecular weight of 499.69 g/mol. Its IUPAC name is [(6aS,10aR)-9-[di(propanoyl)amino]-3-heptan-3-yl-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] acetate.

Molecular Properties

Compound Name[(6aS,10aR)-9-[di(propanoyl)amino]-3-heptan-3-yl-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] acetate
PubChem CID57013488
Molecular FormulaC30H45NO5
Molecular Weight499.69 g/mol
Exact Mass499.33
IUPAC Name[(6aS,10aR)-9-[di(propanoyl)amino]-3-heptan-3-yl-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] acetate
SMILESCCCCC(CC)c1cc(OC(C)=O)c2c(c1)OC(C)(C)[C@H]1CCC(N(C(=O)CC)C(=O)CC)C[C@@H]21
InChIInChI=1S/C30H45NO5/c1-8-12-13-20(9-2)21-16-25(35-19(5)32)29-23-18-22(31(27(33)10-3)28(34)11-4)14-15-24(23)30(6,7)36-26(29)17-21/h16-17,20,22-24H,8-15,18H2,1-7H3/t20?,22?,23-,24+/m1/s1
InChIKeyLYWLEWTWOOZMHD-GXYBFCANSA-N
XLogP6.89
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.69
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(6aS,10aR)-9-[di(propanoyl)amino]-3-heptan-3-yl-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] acetate with MolForge

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Related Compounds

[6,6-dimethyl-9-(2-methyloctan-2-yl)-2-oxo-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-11-yl] acetate
CID 123445646
2-O-[(6aR,9R,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenyl] oxalate
CID 172870025
2-O-[(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenyl] oxalate
CID 172870027
N-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(3-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]acetamide
CID 57244821
N-[(9S)-1-hydroxy-6,6-dimethyl-3-(3-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]acetamide
CID 70587518
2-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]-acetylamino]ethyl acetate
CID 22807603
2-O-[(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenyl] oxalate
CID 172870074
[(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
CID 10670215
1-O-[(6aS,9R,10aS)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 2-O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] oxalate
CID 172870098
(1-hydroxy-6,6-dimethyl-3-pent-3-en-2-yl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl) propanoate
CID 57096757
(6,6-difluoro-9-methyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl) propanoate
CID 59864415
(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carboxylic acid
CID 46899951

Frequently Asked Questions

What is the IUPAC name of [(6aS,10aR)-9-[di(propanoyl)amino]-3-heptan-3-yl-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] acetate?
The IUPAC name of [(6aS,10aR)-9-[di(propanoyl)amino]-3-heptan-3-yl-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] acetate (CID 57013488) is [(6aS,10aR)-9-[di(propanoyl)amino]-3-heptan-3-yl-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] acetate.
What is the SMILES notation for [(6aS,10aR)-9-[di(propanoyl)amino]-3-heptan-3-yl-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] acetate?
The canonical SMILES for [(6aS,10aR)-9-[di(propanoyl)amino]-3-heptan-3-yl-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] acetate is CCCCC(CC)c1cc(OC(C)=O)c2c(c1)OC(C)(C)[C@H]1CCC(N(C(=O)CC)C(=O)CC)C[C@@H]21.
What is the InChIKey of [(6aS,10aR)-9-[di(propanoyl)amino]-3-heptan-3-yl-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] acetate?
The InChIKey is LYWLEWTWOOZMHD-GXYBFCANSA-N. The full InChI is InChI=1S/C30H45NO5/c1-8-12-13-20(9-2)21-16-25(35-19(5)32)29-23-18-22(31(27(33)10-3)28(34)11-4)14-15-24(23)30(6,7)36-26(29)17-21/h16-17,20,22-24H,8-15,18H2,1-7H3/t20?,22?,23-,24+/m1/s1.
What are the key properties of [(6aS,10aR)-9-[di(propanoyl)amino]-3-heptan-3-yl-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] acetate?
[(6aS,10aR)-9-[di(propanoyl)amino]-3-heptan-3-yl-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] acetate has a molecular weight of 499.69 g/mol, XLogP of 6.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS,10aR)-9-[di(propanoyl)amino]-3-heptan-3-yl-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] acetate is sourced from PubChem (CID 57013488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).