10-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosan-23-one

C30H48O3 — CID 163018929

IUPAC10-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosan-23-one
SMILESCC1(C)CC2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC23CC1OC3=O
InChIInChI=1S/C30H48O3/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19)17-23(25)33-24(30)32/h18-23,31H,8-17H2,1-7H3
InChIKeyXTIVFKDCIIVTCB-UHFFFAOYSA-N
MW456.71 g/mol
LogP6.76
Rot. Bonds

About 10-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosan-23-one

10-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosan-23-one (PubChem CID 163018929) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is 10-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosan-23-one.

Molecular Properties

Compound Name10-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosan-23-one
PubChem CID163018929
Molecular FormulaC30H48O3
Molecular Weight456.71 g/mol
Exact Mass456.36
IUPAC Name10-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosan-23-one
SMILESCC1(C)CC2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC23CC1OC3=O
InChIInChI=1S/C30H48O3/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19)17-23(25)33-24(30)32/h18-23,31H,8-17H2,1-7H3
InChIKeyXTIVFKDCIIVTCB-UHFFFAOYSA-N
XLogP6.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,5R,8R,9S,10R,13R,14R,17S)-17-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163064624
10-hydroxy-4-(hydroxymethyl)-5,9,9,13,20,20-hexamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 162936437
(1R,2S,4R,5R,8R,10S,13R,14R,17R,18S,19S,20S)-2,10-dihydroxy-19-(2-hydroxypropan-2-yl)-4,5,9,9,13-pentamethyl-21-oxahexacyclo[18.2.1.01,18.04,17.05,14.08,13]tricosan-22-one
CID 162958297
(3S,4aR,6aS,6aS,6bS,8aR,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicene-3,9-diol
CID 162857361
(3aS,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde
CID 89312768
(6bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol
CID 143880884
(1S,4R,5R,8S,10S,13R,14R,16R,17S,18S,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[14.6.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 163075163
(2S)-4-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylprop-1-enyl)-2H-furan-5-one
CID 57403824
(3R,8R,10R,14R,17S)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 58590937
(3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162854913
(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 101280170
(1R,2R,7S,10R,17S,19R,20R,21R)-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,20-diol
CID 51010415

Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosan-23-one?
The IUPAC name of 10-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosan-23-one (CID 163018929) is 10-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosan-23-one.
What is the SMILES notation for 10-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosan-23-one?
The canonical SMILES for 10-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosan-23-one is CC1(C)CC2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC23CC1OC3=O.
What is the InChIKey of 10-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosan-23-one?
The InChIKey is XTIVFKDCIIVTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O3/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19)17-23(25)33-24(30)32/h18-23,31H,8-17H2,1-7H3.
What are the key properties of 10-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosan-23-one?
10-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosan-23-one has a molecular weight of 456.71 g/mol, XLogP of 6.76, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosan-23-one is sourced from PubChem (CID 163018929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).