(1R,2S,5S,10R,18S,19S,22S)-17-hydroxy-1,2,5,8,8,18-hexamethyl-19-propan-2-yl-14-oxapentacyclo[11.8.1.02,11.05,10.018,22]docos-11-ene-7,15-dione

C30H46O4 — CID 155523342

IUPAC(1R,2S,5S,10R,18S,19S,22S)-17-hydroxy-1,2,5,8,8,18-hexamethyl-19-propan-2-yl-14-oxapentacyclo[11.8.1.02,11.05,10.018,22]docos-11-ene-7,15-dione
SMILESCC(C)[C@@H]1CC[C@]2(C)[C@@H]3C(C=C4[C@@H]5CC(C)(C)C(=O)C[C@]5(C)CC[C@]42C)OC(=O)CC(O)[C@]31C
InChIInChI=1S/C30H46O4/c1-17(2)18-9-10-29(7)25-21(34-24(33)14-22(31)30(18,25)8)13-19-20-15-26(3,4)23(32)16-27(20,5)11-12-28(19,29)6/h13,17-18,20-22,25,31H,9-12,14-16H2,1-8H3/t18-,20-,21?,22?,25-,27-,28+,29+,30+/m0/s1
InChIKeyYJDYNGVKCNKIDL-UYIHVIBWSA-N
MW470.69 g/mol
LogP6.11
Rot. Bonds1

About (1R,2S,5S,10R,18S,19S,22S)-17-hydroxy-1,2,5,8,8,18-hexamethyl-19-propan-2-yl-14-oxapentacyclo[11.8.1.02,11.05,10.018,22]docos-11-ene-7,15-dione

(1R,2S,5S,10R,18S,19S,22S)-17-hydroxy-1,2,5,8,8,18-hexamethyl-19-propan-2-yl-14-oxapentacyclo[11.8.1.02,11.05,10.018,22]docos-11-ene-7,15-dione (PubChem CID 155523342) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (1R,2S,5S,10R,18S,19S,22S)-17-hydroxy-1,2,5,8,8,18-hexamethyl-19-propan-2-yl-14-oxapentacyclo[11.8.1.02,11.05,10.018,22]docos-11-ene-7,15-dione.

Molecular Properties

Compound Name(1R,2S,5S,10R,18S,19S,22S)-17-hydroxy-1,2,5,8,8,18-hexamethyl-19-propan-2-yl-14-oxapentacyclo[11.8.1.02,11.05,10.018,22]docos-11-ene-7,15-dione
PubChem CID155523342
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name(1R,2S,5S,10R,18S,19S,22S)-17-hydroxy-1,2,5,8,8,18-hexamethyl-19-propan-2-yl-14-oxapentacyclo[11.8.1.02,11.05,10.018,22]docos-11-ene-7,15-dione
SMILESCC(C)[C@@H]1CC[C@]2(C)[C@@H]3C(C=C4[C@@H]5CC(C)(C)C(=O)C[C@]5(C)CC[C@]42C)OC(=O)CC(O)[C@]31C
InChIInChI=1S/C30H46O4/c1-17(2)18-9-10-29(7)25-21(34-24(33)14-22(31)30(18,25)8)13-19-20-15-26(3,4)23(32)16-27(20,5)11-12-28(19,29)6/h13,17-18,20-22,25,31H,9-12,14-16H2,1-8H3/t18-,20-,21?,22?,25-,27-,28+,29+,30+/m0/s1
InChIKeyYJDYNGVKCNKIDL-UYIHVIBWSA-N
XLogP6.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,10R,18S,19S,22S)-17-hydroxy-1,2,5,8,8,18-hexamethyl-19-propan-2-yl-14-oxapentacyclo[11.8.1.02,11.05,10.018,22]docos-11-ene-7,15-dione with MolForge

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Related Compounds

2-[8-(acetyloxymethyl)-1,2,5,8,17-pentamethyl-15-oxo-14-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicos-11-en-18-yl]-2-methylpropanoic acid
CID 75032828
(3S,6aR,6bS,8aR,14R,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,14-diol
CID 90657943
[(1R,3S,4aR,6aR,6bS,8aR,12aR,14R,14aR,14bS)-1,14-dihydroxy-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-yl] acetate
CID 162989001
2-[(1S,2S,4aR,4bS,6aR,10aS,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]ethanol
CID 162848504
3-[(1S,2S,4aR,4bS,6aR,10aR,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid
CID 90644329
3-[(1S,4aR,4bS,6aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid
CID 46194872
(4aR,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-oxo-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 162995871
(2S,4aS,6aR,6aS,6bR,10S,12aS)-10,13-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 155223772
(2S,4aS,6aR,6bR,8aR,10S,12aS,14bS)-10,13-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 16745531
[(1R,3S,4aS,6aR,6bS,8aR,12aR,14S,14aS,14bS)-1,14-dihydroxy-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-yl] hexadecanoate
CID 162852125
(3S,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(1-hydroxyethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 21136261
[(6aR,6bS,8aR,14R,14bS)-14-hydroxy-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-yl] acetate
CID 58503117

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,10R,18S,19S,22S)-17-hydroxy-1,2,5,8,8,18-hexamethyl-19-propan-2-yl-14-oxapentacyclo[11.8.1.02,11.05,10.018,22]docos-11-ene-7,15-dione?
The IUPAC name of (1R,2S,5S,10R,18S,19S,22S)-17-hydroxy-1,2,5,8,8,18-hexamethyl-19-propan-2-yl-14-oxapentacyclo[11.8.1.02,11.05,10.018,22]docos-11-ene-7,15-dione (CID 155523342) is (1R,2S,5S,10R,18S,19S,22S)-17-hydroxy-1,2,5,8,8,18-hexamethyl-19-propan-2-yl-14-oxapentacyclo[11.8.1.02,11.05,10.018,22]docos-11-ene-7,15-dione.
What is the SMILES notation for (1R,2S,5S,10R,18S,19S,22S)-17-hydroxy-1,2,5,8,8,18-hexamethyl-19-propan-2-yl-14-oxapentacyclo[11.8.1.02,11.05,10.018,22]docos-11-ene-7,15-dione?
The canonical SMILES for (1R,2S,5S,10R,18S,19S,22S)-17-hydroxy-1,2,5,8,8,18-hexamethyl-19-propan-2-yl-14-oxapentacyclo[11.8.1.02,11.05,10.018,22]docos-11-ene-7,15-dione is CC(C)[C@@H]1CC[C@]2(C)[C@@H]3C(C=C4[C@@H]5CC(C)(C)C(=O)C[C@]5(C)CC[C@]42C)OC(=O)CC(O)[C@]31C.
What is the InChIKey of (1R,2S,5S,10R,18S,19S,22S)-17-hydroxy-1,2,5,8,8,18-hexamethyl-19-propan-2-yl-14-oxapentacyclo[11.8.1.02,11.05,10.018,22]docos-11-ene-7,15-dione?
The InChIKey is YJDYNGVKCNKIDL-UYIHVIBWSA-N. The full InChI is InChI=1S/C30H46O4/c1-17(2)18-9-10-29(7)25-21(34-24(33)14-22(31)30(18,25)8)13-19-20-15-26(3,4)23(32)16-27(20,5)11-12-28(19,29)6/h13,17-18,20-22,25,31H,9-12,14-16H2,1-8H3/t18-,20-,21?,22?,25-,27-,28+,29+,30+/m0/s1.
What are the key properties of (1R,2S,5S,10R,18S,19S,22S)-17-hydroxy-1,2,5,8,8,18-hexamethyl-19-propan-2-yl-14-oxapentacyclo[11.8.1.02,11.05,10.018,22]docos-11-ene-7,15-dione?
(1R,2S,5S,10R,18S,19S,22S)-17-hydroxy-1,2,5,8,8,18-hexamethyl-19-propan-2-yl-14-oxapentacyclo[11.8.1.02,11.05,10.018,22]docos-11-ene-7,15-dione has a molecular weight of 470.69 g/mol, XLogP of 6.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,10R,18S,19S,22S)-17-hydroxy-1,2,5,8,8,18-hexamethyl-19-propan-2-yl-14-oxapentacyclo[11.8.1.02,11.05,10.018,22]docos-11-ene-7,15-dione is sourced from PubChem (CID 155523342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).