(1R,2S,5S,7S,10R,11R,15R,17R,20R,21R,22S)-7,21-dihydroxy-1,2,6,6,10,17,22-heptamethyl-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-18-one

C30H46O4 — CID 129447949

IUPAC(1R,2S,5S,7S,10R,11R,15R,17R,20R,21R,22S)-7,21-dihydroxy-1,2,6,6,10,17,22-heptamethyl-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-18-one
SMILESCC1(C)[C@H]2CC[C@@]3(C)[C@H](CC=C4[C@H]5C[C@@]6(C)C(=O)O[C@H]6[C@H](O)[C@@]5(C)CC[C@@]43C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C30H46O4/c1-25(2)19-10-13-30(7)20(27(19,4)12-11-21(25)31)9-8-17-18-16-28(5)23(34-24(28)33)22(32)26(18,3)14-15-29(17,30)6/h8,18-23,31-32H,9-16H2,1-7H3/t18-,19-,20-,21+,22+,23+,26+,27+,28-,29+,30+/m1/s1
InChIKeyHPCKTSQVFAOGNN-GNCHWUNESA-N
MW470.69 g/mol
LogP5.66
Rot. Bonds

About (1R,2S,5S,7S,10R,11R,15R,17R,20R,21R,22S)-7,21-dihydroxy-1,2,6,6,10,17,22-heptamethyl-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-18-one

(1R,2S,5S,7S,10R,11R,15R,17R,20R,21R,22S)-7,21-dihydroxy-1,2,6,6,10,17,22-heptamethyl-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-18-one (PubChem CID 129447949) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (1R,2S,5S,7S,10R,11R,15R,17R,20R,21R,22S)-7,21-dihydroxy-1,2,6,6,10,17,22-heptamethyl-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-18-one.

Molecular Properties

Compound Name(1R,2S,5S,7S,10R,11R,15R,17R,20R,21R,22S)-7,21-dihydroxy-1,2,6,6,10,17,22-heptamethyl-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-18-one
PubChem CID129447949
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name(1R,2S,5S,7S,10R,11R,15R,17R,20R,21R,22S)-7,21-dihydroxy-1,2,6,6,10,17,22-heptamethyl-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-18-one
SMILESCC1(C)[C@H]2CC[C@@]3(C)[C@H](CC=C4[C@H]5C[C@@]6(C)C(=O)O[C@H]6[C@H](O)[C@@]5(C)CC[C@@]43C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C30H46O4/c1-25(2)19-10-13-30(7)20(27(19,4)12-11-21(25)31)9-8-17-18-16-28(5)23(34-24(28)33)22(32)26(18,3)14-15-29(17,30)6/h8,18-23,31-32H,9-16H2,1-7H3/t18-,19-,20-,21+,22+,23+,26+,27+,28-,29+,30+/m1/s1
InChIKeyHPCKTSQVFAOGNN-GNCHWUNESA-N
XLogP5.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,7S,10R,11R,15R,17R,20R,21R,22S)-7,21-dihydroxy-1,2,6,6,10,17,22-heptamethyl-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-18-one with MolForge

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Related Compounds

[(1S,2R,5R,7S,10R,11R,15S,17R,21R,22R)-21-hydroxy-1,2,6,6,10,17,22-heptamethyl-18-oxo-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-7-yl] acetate
CID 171319528
(2R,5S,6R,9S,14R,15S,19R,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one
CID 129317113
(3S,4aS,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol
CID 51652145
(2R,3R,4S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol
CID 14587365
(4aS,6aR,6bR,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbaldehyde
CID 139305488
(2S,4S,4aR,6aS,6bR,10S,12aR,14bS)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 162887981
(2S,4S,4aR,6aR,6aS,6bR,8aR,10R,12aR,14bS)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 44575705
methyl (2S,4aR,6bR,10S,12aR,14bS)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
CID 5319499
(10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl) acetate
CID 162943238
(3R,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 163069302
(3S,6aR,6bS,8aR,12aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 5352060
(3R,4aS,6aR,6bS,8S,8aS,12aS,14aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol
CID 162928195

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,7S,10R,11R,15R,17R,20R,21R,22S)-7,21-dihydroxy-1,2,6,6,10,17,22-heptamethyl-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-18-one?
The IUPAC name of (1R,2S,5S,7S,10R,11R,15R,17R,20R,21R,22S)-7,21-dihydroxy-1,2,6,6,10,17,22-heptamethyl-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-18-one (CID 129447949) is (1R,2S,5S,7S,10R,11R,15R,17R,20R,21R,22S)-7,21-dihydroxy-1,2,6,6,10,17,22-heptamethyl-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-18-one.
What is the SMILES notation for (1R,2S,5S,7S,10R,11R,15R,17R,20R,21R,22S)-7,21-dihydroxy-1,2,6,6,10,17,22-heptamethyl-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-18-one?
The canonical SMILES for (1R,2S,5S,7S,10R,11R,15R,17R,20R,21R,22S)-7,21-dihydroxy-1,2,6,6,10,17,22-heptamethyl-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-18-one is CC1(C)[C@H]2CC[C@@]3(C)[C@H](CC=C4[C@H]5C[C@@]6(C)C(=O)O[C@H]6[C@H](O)[C@@]5(C)CC[C@@]43C)[C@@]2(C)CC[C@@H]1O.
What is the InChIKey of (1R,2S,5S,7S,10R,11R,15R,17R,20R,21R,22S)-7,21-dihydroxy-1,2,6,6,10,17,22-heptamethyl-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-18-one?
The InChIKey is HPCKTSQVFAOGNN-GNCHWUNESA-N. The full InChI is InChI=1S/C30H46O4/c1-25(2)19-10-13-30(7)20(27(19,4)12-11-21(25)31)9-8-17-18-16-28(5)23(34-24(28)33)22(32)26(18,3)14-15-29(17,30)6/h8,18-23,31-32H,9-16H2,1-7H3/t18-,19-,20-,21+,22+,23+,26+,27+,28-,29+,30+/m1/s1.
What are the key properties of (1R,2S,5S,7S,10R,11R,15R,17R,20R,21R,22S)-7,21-dihydroxy-1,2,6,6,10,17,22-heptamethyl-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-18-one?
(1R,2S,5S,7S,10R,11R,15R,17R,20R,21R,22S)-7,21-dihydroxy-1,2,6,6,10,17,22-heptamethyl-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-18-one has a molecular weight of 470.69 g/mol, XLogP of 5.66, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,7S,10R,11R,15R,17R,20R,21R,22S)-7,21-dihydroxy-1,2,6,6,10,17,22-heptamethyl-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-18-one is sourced from PubChem (CID 129447949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).