(7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(4S,7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;deuterio(methyl)phosphane;methane

C40H75O4P — CID 162208586

IUPAC(7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(4S,7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;deuterio(methyl)phosphane;methane
SMILESC.[2H]C([2H])([2H])C(O)(CCCC1(C2CCC3C(=O)CCC[C@@]32C)CC1)C([2H])([2H])[2H].[2H]C([2H])([2H])C(O)(CCCC1(C2CCC3[C@@H](O)CCC[C@@]32C)CC1)C([2H])([2H])[2H].[2H]PC
InChIInChI=1S/C19H34O2.C19H32O2.CH5P.CH4/c2*1-17(2,21)9-5-11-19(12-13-19)16-8-7-14-15(20)6-4-10-18(14,16)3;1-2;/h14-16,20-21H,4-13H2,1-3H3;14,16,21H,4-13H2,1-3H3;2H2,1H3;1H4/t14?,15-,16?,18-;14?,16?,18-;;/m00../s1/i2*1D3,2D3;2D;
InChIKeyZSNOCRUZRMQRDZ-JPHQWGLESA-N
MW664.09 g/mol
LogP9.91
Rot. Bonds14

About (7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(4S,7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;deuterio(methyl)phosphane;methane

(7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(4S,7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;deuterio(methyl)phosphane;methane (PubChem CID 162208586) has the molecular formula C40H75O4P and a molecular weight of 664.09 g/mol. Its IUPAC name is (7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(4S,7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;deuterio(methyl)phosphane;methane.

Molecular Properties

Compound Name(7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(4S,7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;deuterio(methyl)phosphane;methane
PubChem CID162208586
Molecular FormulaC40H75O4P
Molecular Weight664.09 g/mol
Exact Mass663.62
IUPAC Name(7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(4S,7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;deuterio(methyl)phosphane;methane
SMILESC.[2H]C([2H])([2H])C(O)(CCCC1(C2CCC3C(=O)CCC[C@@]32C)CC1)C([2H])([2H])[2H].[2H]C([2H])([2H])C(O)(CCCC1(C2CCC3[C@@H](O)CCC[C@@]32C)CC1)C([2H])([2H])[2H].[2H]PC
InChIInChI=1S/C19H34O2.C19H32O2.CH5P.CH4/c2*1-17(2,21)9-5-11-19(12-13-19)16-8-7-14-15(20)6-4-10-18(14,16)3;1-2;/h14-16,20-21H,4-13H2,1-3H3;14,16,21H,4-13H2,1-3H3;2H2,1H3;1H4/t14?,15-,16?,18-;14?,16?,18-;;/m00../s1/i2*1D3,2D3;2D;
InChIKeyZSNOCRUZRMQRDZ-JPHQWGLESA-N
XLogP9.91
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.09
LogP ≤ 59.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(4S,7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;deuterio(methyl)phosphane;methane with MolForge

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Related Compounds

(3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 89295447
(1R)-1-(2,10-dihydroxy-2,6,10-trimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 143298765
(1R,7aR)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 91481891
trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90937200
[(1S,3Z)-3-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] acetate
CID 143434074
(7aR)-1-[(2S,4R)-4-(2-hydroxy-2-methylpropyl)-2-methyloxolan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 143434356
[(3S)-3-acetyloxy-5-[2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate
CID 91369298
7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 18381469
(7aR)-7a-methyl-1-[(E,6R)-1,1,1-trifluoro-2,10-dihydroxy-2,6,10-trimethylundec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 71021053
(1S)-1-[1-(2-hydroxy-2-methylpropoxy)-2-methylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 67744340
(1R,7aR)-1-[(6S)-2,10-dihydroxy-2,10-dimethyl-3-oxoundecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 71051330
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[1-(4,4-dimethylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 59238368

Frequently Asked Questions

What is the IUPAC name of (7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(4S,7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;deuterio(methyl)phosphane;methane?
The IUPAC name of (7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(4S,7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;deuterio(methyl)phosphane;methane (CID 162208586) is (7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(4S,7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;deuterio(methyl)phosphane;methane.
What is the SMILES notation for (7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(4S,7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;deuterio(methyl)phosphane;methane?
The canonical SMILES for (7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(4S,7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;deuterio(methyl)phosphane;methane is C.[2H]C([2H])([2H])C(O)(CCCC1(C2CCC3C(=O)CCC[C@@]32C)CC1)C([2H])([2H])[2H].[2H]C([2H])([2H])C(O)(CCCC1(C2CCC3[C@@H](O)CCC[C@@]32C)CC1)C([2H])([2H])[2H].[2H]PC.
What is the InChIKey of (7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(4S,7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;deuterio(methyl)phosphane;methane?
The InChIKey is ZSNOCRUZRMQRDZ-JPHQWGLESA-N. The full InChI is InChI=1S/C19H34O2.C19H32O2.CH5P.CH4/c2*1-17(2,21)9-5-11-19(12-13-19)16-8-7-14-15(20)6-4-10-18(14,16)3;1-2;/h14-16,20-21H,4-13H2,1-3H3;14,16,21H,4-13H2,1-3H3;2H2,1H3;1H4/t14?,15-,16?,18-;14?,16?,18-;;/m00../s1/i2*1D3,2D3;2D;.
What are the key properties of (7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(4S,7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;deuterio(methyl)phosphane;methane?
(7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(4S,7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;deuterio(methyl)phosphane;methane has a molecular weight of 664.09 g/mol, XLogP of 9.91, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(4S,7aR)-7a-methyl-1-[1-[5,5,5-trideuterio-4-hydroxy-4-(trideuteriomethyl)pentyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;deuterio(methyl)phosphane;methane is sourced from PubChem (CID 162208586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).