(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

C30H48O3 — CID 163075163

IUPAC(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
SMILESC[C@@H]1[C@H]2[C@@H]3[C@H]4C[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@H]6CC[C@@]5(C)[C@]3(C)CC[C@]2(CC[C@H]1C)C(=O)O4
InChIInChI=1S/C30H48O3/c1-17-8-13-30-15-14-29(7)24(23(30)18(17)2)19(33-25(30)32)16-21-27(5)11-10-22(31)26(3,4)20(27)9-12-28(21,29)6/h17-24,31H,8-16H2,1-7H3/t17-,18+,19-,20-,21-,22+,23+,24+,27+,28-,29-,30+/m1/s1
InChIKeyWPBGCPZWNLNRGV-TYDLPNPFSA-N
MW456.71 g/mol
LogP6.62
Rot. Bonds

About (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

(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 (PubChem CID 163075163) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163075163
Molecular FormulaC30H48O3
Molecular Weight456.71 g/mol
Exact Mass456.36
IUPAC Name(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
SMILESC[C@@H]1[C@H]2[C@@H]3[C@H]4C[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@H]6CC[C@@]5(C)[C@]3(C)CC[C@]2(CC[C@H]1C)C(=O)O4
InChIInChI=1S/C30H48O3/c1-17-8-13-30-15-14-29(7)24(23(30)18(17)2)19(33-25(30)32)16-21-27(5)11-10-22(31)26(3,4)20(27)9-12-28(21,29)6/h17-24,31H,8-16H2,1-7H3/t17-,18+,19-,20-,21-,22+,23+,24+,27+,28-,29-,30+/m1/s1
InChIKeyWPBGCPZWNLNRGV-TYDLPNPFSA-N
XLogP6.62
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 ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(3S,4aS,6aS,6aS,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-13-one
CID 163061896
(3S,4aR,6aR,6aR,6bR,8S,8aS,11S,12R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picene-3,8-diol
CID 22294660
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
(1S,5R,10S,13S,17S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one
CID 45115135
(1S,4S,5R,8R,13S,14R,17S,18R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one
CID 154790183
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
6,13-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-14-one
CID 162988546
(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,8R,10R,14R,17R)-17-amino-3-hydroxy-4,4,8,10,14,17-hexamethyl-2,3,5,6,7,9,11,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-one
CID 142351133
(14R)-17-(1-hydroxy-2-methylpropan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 143038334
(3R,4aR,6aR,6aR,6bR,8aR,12S,12aR,13S,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol
CID 162917473

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1[C@H]2[C@@H]3[C@H]4C[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@H]6CC[C@@]5(C)[C@]3(C)CC[C@]2(CC[C@H]1C)C(=O)O4.
What is the InChIKey of (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?
The InChIKey is WPBGCPZWNLNRGV-TYDLPNPFSA-N. The full InChI is InChI=1S/C30H48O3/c1-17-8-13-30-15-14-29(7)24(23(30)18(17)2)19(33-25(30)32)16-21-27(5)11-10-22(31)26(3,4)20(27)9-12-28(21,29)6/h17-24,31H,8-16H2,1-7H3/t17-,18+,19-,20-,21-,22+,23+,24+,27+,28-,29-,30+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 456.71 g/mol, XLogP of 6.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163075163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).