(1R,2R,5R,10R,11R,14R,15R,16S,17R,20R)-2,6,6,10,16,17,20-heptamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosan-7-one

C30H48O — CID 163172328

IUPAC(1R,2R,5R,10R,11R,14R,15R,16S,17R,20R)-2,6,6,10,16,17,20-heptamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosan-7-one
SMILESC[C@H]1[C@H](C)CC[C@]2(C)CC[C@]34C[C@]3(CC[C@@H]3[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]34C)[C@H]12
InChIInChI=1S/C30H48O/c1-19-8-12-26(5)16-17-30-18-29(30,24(26)20(19)2)15-10-22-27(6)13-11-23(31)25(3,4)21(27)9-14-28(22,30)7/h19-22,24H,8-18H2,1-7H3/t19-,20+,21+,22-,24-,26-,27+,28-,29-,30-/m1/s1
InChIKeyVVSOUTKITCBWGW-SPBYGQQGSA-N
MW424.71 g/mol
LogP8.07
Rot. Bonds

About (1R,2R,5R,10R,11R,14R,15R,16S,17R,20R)-2,6,6,10,16,17,20-heptamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosan-7-one

(1R,2R,5R,10R,11R,14R,15R,16S,17R,20R)-2,6,6,10,16,17,20-heptamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosan-7-one (PubChem CID 163172328) has the molecular formula C30H48O and a molecular weight of 424.71 g/mol. Its IUPAC name is (1R,2R,5R,10R,11R,14R,15R,16S,17R,20R)-2,6,6,10,16,17,20-heptamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosan-7-one.

Molecular Properties

Compound Name(1R,2R,5R,10R,11R,14R,15R,16S,17R,20R)-2,6,6,10,16,17,20-heptamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosan-7-one
PubChem CID163172328
Molecular FormulaC30H48O
Molecular Weight424.71 g/mol
Exact Mass424.37
IUPAC Name(1R,2R,5R,10R,11R,14R,15R,16S,17R,20R)-2,6,6,10,16,17,20-heptamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosan-7-one
SMILESC[C@H]1[C@H](C)CC[C@]2(C)CC[C@]34C[C@]3(CC[C@@H]3[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]34C)[C@H]12
InChIInChI=1S/C30H48O/c1-19-8-12-26(5)16-17-30-18-29(30,24(26)20(19)2)15-10-22-27(6)13-11-23(31)25(3,4)21(27)9-14-28(22,30)7/h19-22,24H,8-18H2,1-7H3/t19-,20+,21+,22-,24-,26-,27+,28-,29-,30-/m1/s1
InChIKeyVVSOUTKITCBWGW-SPBYGQQGSA-N
XLogP8.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.71
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1R,2R,5R,10R,11R,14R,15R,16S,17R,20R)-2,6,6,10,16,17,20-heptamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosan-7-one with MolForge

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Related Compounds

(1S,3aR,5aS,5bR,11aR,11bR,13aR)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-one
CID 143534987
(4aR,6aR,6aR,6bR,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,6a,7,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-dione
CID 22213562
11-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-3-one
CID 131751901
1-acetyl-1,3a,5a,5b,8,8,11a-heptamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one
CID 162989730
[(1S,2R,4aR,6aR,6aS,6bR,8aR,12aS,13S,14bR)-1,2,4a,6a,6b,9,9,12a-octamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-13-yl] acetate
CID 162893200
6b-hydroxy-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-one
CID 162978165
(4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,13,14,14a-dodecahydro-1H-picen-3-one
CID 14079468
(1S,4R,5R,8R,13R,14R,16R,17S,18S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[14.6.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione
CID 162915816
6,10,10,14,15,21,22-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane-9,25-dione
CID 73189934
(1S,4S,5R,8R,13S,14R,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-10,23-dione
CID 6477046
(1R,3aR,5aR,5bR,7aS,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 7092729
(1R,3aR,5aR,5bR,11aR,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 147691483

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,10R,11R,14R,15R,16S,17R,20R)-2,6,6,10,16,17,20-heptamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosan-7-one?
The IUPAC name of (1R,2R,5R,10R,11R,14R,15R,16S,17R,20R)-2,6,6,10,16,17,20-heptamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosan-7-one (CID 163172328) is (1R,2R,5R,10R,11R,14R,15R,16S,17R,20R)-2,6,6,10,16,17,20-heptamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosan-7-one.
What is the SMILES notation for (1R,2R,5R,10R,11R,14R,15R,16S,17R,20R)-2,6,6,10,16,17,20-heptamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosan-7-one?
The canonical SMILES for (1R,2R,5R,10R,11R,14R,15R,16S,17R,20R)-2,6,6,10,16,17,20-heptamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosan-7-one is C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]34C[C@]3(CC[C@@H]3[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]34C)[C@H]12.
What is the InChIKey of (1R,2R,5R,10R,11R,14R,15R,16S,17R,20R)-2,6,6,10,16,17,20-heptamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosan-7-one?
The InChIKey is VVSOUTKITCBWGW-SPBYGQQGSA-N. The full InChI is InChI=1S/C30H48O/c1-19-8-12-26(5)16-17-30-18-29(30,24(26)20(19)2)15-10-22-27(6)13-11-23(31)25(3,4)21(27)9-14-28(22,30)7/h19-22,24H,8-18H2,1-7H3/t19-,20+,21+,22-,24-,26-,27+,28-,29-,30-/m1/s1.
What are the key properties of (1R,2R,5R,10R,11R,14R,15R,16S,17R,20R)-2,6,6,10,16,17,20-heptamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosan-7-one?
(1R,2R,5R,10R,11R,14R,15R,16S,17R,20R)-2,6,6,10,16,17,20-heptamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosan-7-one has a molecular weight of 424.71 g/mol, XLogP of 8.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,10R,11R,14R,15R,16S,17R,20R)-2,6,6,10,16,17,20-heptamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosan-7-one is sourced from PubChem (CID 163172328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).