(1S,4S,5S,10R,13S,14R,17R,18R,22S)-19-hydroxy-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacos-19-en-21-one

C30H46O3 — CID 163117305

IUPAC(1S,4S,5S,10R,13S,14R,17R,18R,22S)-19-hydroxy-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacos-19-en-21-one
SMILESC[C@H]1C(O)=CC(=O)[C@H]2[C@]1(C)CC[C@@H]1[C@@]23CC[C@@]2(C)[C@H]4CC(C)(C)CC[C@]4(C)CC[C@]12COC3
InChIInChI=1S/C30H46O3/c1-19-20(31)15-21(32)24-27(19,5)8-7-22-29(24)13-12-28(6)23-16-25(2,3)9-10-26(23,4)11-14-30(22,28)18-33-17-29/h15,19,22-24,31H,7-14,16-18H2,1-6H3/t19-,22+,23-,24-,26+,27+,28-,29-,30-/m0/s1
InChIKeyAGUOXLGCGOKFIQ-FGWUINCDSA-N
MW454.70 g/mol
LogP7.11
Rot. Bonds

About (1S,4S,5S,10R,13S,14R,17R,18R,22S)-19-hydroxy-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacos-19-en-21-one

(1S,4S,5S,10R,13S,14R,17R,18R,22S)-19-hydroxy-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacos-19-en-21-one (PubChem CID 163117305) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is (1S,4S,5S,10R,13S,14R,17R,18R,22S)-19-hydroxy-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacos-19-en-21-one.

Molecular Properties

Compound Name(1S,4S,5S,10R,13S,14R,17R,18R,22S)-19-hydroxy-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacos-19-en-21-one
PubChem CID163117305
Molecular FormulaC30H46O3
Molecular Weight454.70 g/mol
Exact Mass454.34
IUPAC Name(1S,4S,5S,10R,13S,14R,17R,18R,22S)-19-hydroxy-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacos-19-en-21-one
SMILESC[C@H]1C(O)=CC(=O)[C@H]2[C@]1(C)CC[C@@H]1[C@@]23CC[C@@]2(C)[C@H]4CC(C)(C)CC[C@]4(C)CC[C@]12COC3
InChIInChI=1S/C30H46O3/c1-19-20(31)15-21(32)24-27(19,5)8-7-22-29(24)13-12-28(6)23-16-25(2,3)9-10-26(23,4)11-14-30(22,28)18-33-17-29/h15,19,22-24,31H,7-14,16-18H2,1-6H3/t19-,22+,23-,24-,26+,27+,28-,29-,30-/m0/s1
InChIKeyAGUOXLGCGOKFIQ-FGWUINCDSA-N
XLogP7.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,4S,5S,10R,13S,14R,17R,18R,22S)-19-hydroxy-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacos-19-en-21-one with MolForge

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Related Compounds

(1S,4S,5R,10R,13R,14S,17R,18S,22R)-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosan-21-one
CID 101286919
(1R,4S,5R,10R,13R,14S,17R,18S,22R)-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane
CID 101286920
(4S,5R,10R,17R,18R,23R)-4,7,7,10,17,18,23-heptamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane-19,21-dione
CID 24867646
(4S,4aS,6aR,6aR,6bR,8aS,12aR,14aR,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 124784535
13b-hydroxy-3,3a,5b,7a,10,10,11b,13a-octamethyl-3,4,5,5a,6,7,8,9,11,11a,12,13-dodecahydrophenanthro[1,2-g][1]benzofuran-2-one
CID 78144390
13-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 162908987
(4R,4aS,6aS,6aS,6bR,8aR,12aR,14bR)-4,4a,6a,6b,8a,11,11-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,13,14b-tetradecahydropicen-3-one
CID 14466943
4,6a,6b,8a,11,11,14a-heptamethyl-1,3-dioxo-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picene-4a-carboxylic acid
CID 592046
(4aR,6aS,6bR,12aS)-10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
CID 146158774
(3S,4R,4aS,6aR,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol
CID 162967135
(3R,4R,4aS,6bR,8aR,12aR,14aS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene-2,3-diol
CID 5320364
(3R,4R,4aR,6aR,6bS,8aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid
CID 44545003

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,10R,13S,14R,17R,18R,22S)-19-hydroxy-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacos-19-en-21-one?
The IUPAC name of (1S,4S,5S,10R,13S,14R,17R,18R,22S)-19-hydroxy-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacos-19-en-21-one (CID 163117305) is (1S,4S,5S,10R,13S,14R,17R,18R,22S)-19-hydroxy-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacos-19-en-21-one.
What is the SMILES notation for (1S,4S,5S,10R,13S,14R,17R,18R,22S)-19-hydroxy-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacos-19-en-21-one?
The canonical SMILES for (1S,4S,5S,10R,13S,14R,17R,18R,22S)-19-hydroxy-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacos-19-en-21-one is C[C@H]1C(O)=CC(=O)[C@H]2[C@]1(C)CC[C@@H]1[C@@]23CC[C@@]2(C)[C@H]4CC(C)(C)CC[C@]4(C)CC[C@]12COC3.
What is the InChIKey of (1S,4S,5S,10R,13S,14R,17R,18R,22S)-19-hydroxy-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacos-19-en-21-one?
The InChIKey is AGUOXLGCGOKFIQ-FGWUINCDSA-N. The full InChI is InChI=1S/C30H46O3/c1-19-20(31)15-21(32)24-27(19,5)8-7-22-29(24)13-12-28(6)23-16-25(2,3)9-10-26(23,4)11-14-30(22,28)18-33-17-29/h15,19,22-24,31H,7-14,16-18H2,1-6H3/t19-,22+,23-,24-,26+,27+,28-,29-,30-/m0/s1.
What are the key properties of (1S,4S,5S,10R,13S,14R,17R,18R,22S)-19-hydroxy-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacos-19-en-21-one?
(1S,4S,5S,10R,13S,14R,17R,18R,22S)-19-hydroxy-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacos-19-en-21-one has a molecular weight of 454.70 g/mol, XLogP of 7.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,10R,13S,14R,17R,18R,22S)-19-hydroxy-4,7,7,10,17,18-hexamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacos-19-en-21-one is sourced from PubChem (CID 163117305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).