(1R,2S,4S,8S,9S,12R,13S,16S,18S)-16-hydroxy-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one

C27H42O4 — CID 11875933

IUPAC(1R,2S,4S,8S,9S,12R,13S,16S,18S)-16-hydroxy-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one
SMILESCC1=C(CC[C@@H](C)CO)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@]3(C)[C@H]12
InChIInChI=1S/C27H42O4/c1-15(14-28)5-8-22-16(2)25-23(31-22)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(30)27(21,25)4/h15,17-21,23,25,28-29H,5-14H2,1-4H3/t15-,17+,18+,19-,20-,21+,23+,25-,26+,27-/m1/s1
InChIKeyYHGXHXTZNBXLKF-DCLXLSMCSA-N
MW430.63 g/mol
LogP4.88
Rot. Bonds4

About (1R,2S,4S,8S,9S,12R,13S,16S,18S)-16-hydroxy-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one

(1R,2S,4S,8S,9S,12R,13S,16S,18S)-16-hydroxy-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one (PubChem CID 11875933) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is (1R,2S,4S,8S,9S,12R,13S,16S,18S)-16-hydroxy-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one.

Molecular Properties

Compound Name(1R,2S,4S,8S,9S,12R,13S,16S,18S)-16-hydroxy-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one
PubChem CID11875933
Molecular FormulaC27H42O4
Molecular Weight430.63 g/mol
Exact Mass430.31
IUPAC Name(1R,2S,4S,8S,9S,12R,13S,16S,18S)-16-hydroxy-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one
SMILESCC1=C(CC[C@@H](C)CO)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@]3(C)[C@H]12
InChIInChI=1S/C27H42O4/c1-15(14-28)5-8-22-16(2)25-23(31-22)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(30)27(21,25)4/h15,17-21,23,25,28-29H,5-14H2,1-4H3/t15-,17+,18+,19-,20-,21+,23+,25-,26+,27-/m1/s1
InChIKeyYHGXHXTZNBXLKF-DCLXLSMCSA-N
XLogP4.88
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.63
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2S,4S,8S,9S,12R,13S,16S,18S)-16-hydroxy-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one with MolForge

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Launch Full Analysis

Related Compounds

16-hydroxy-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one
CID 23641076
[(2S)-4-[(1S,2R,4R,8S,9S,12R,13S,16S,18S)-16-acetyloxy-7,9,13-trimethyl-10-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl] acetate
CID 124914568
[(2R)-4-[(1R,2S,4R,8R,9S,12R,13S,16R,18R)-16-acetyloxy-7,9,13-trimethyl-10-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl] acetate
CID 11908499
[(2R)-4-[(1R,2R,4S,8S,9S,12S,13S,16R,18S)-16-acetyloxy-7,9,13-trimethyl-10-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl] acetate
CID 124898446
(1R,2S,4S,8S,9S,12S,16S,18S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-(propan-2-ylamino)butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-ol
CID 129103301
16-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one
CID 74029714
2-methylpropyl N-[(2S)-4-[(1R,4S,9S,13S,16S)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl]carbamate
CID 155034858
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[(1R,2S,4S,8S,9S,12S,13S,16S)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol
CID 141160781
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol
CID 71603821
(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-one
CID 22296516
(3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-17-[(2S,6S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 91826563
[(2S)-2-methyl-4-[(1R,2S,4R,8S,9S,12S,13S,16S,18S)-7,9,13-trimethyl-16-propanoyloxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]butyl] propanoate
CID 99568638

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,8S,9S,12R,13S,16S,18S)-16-hydroxy-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one?
The IUPAC name of (1R,2S,4S,8S,9S,12R,13S,16S,18S)-16-hydroxy-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one (CID 11875933) is (1R,2S,4S,8S,9S,12R,13S,16S,18S)-16-hydroxy-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one.
What is the SMILES notation for (1R,2S,4S,8S,9S,12R,13S,16S,18S)-16-hydroxy-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one?
The canonical SMILES for (1R,2S,4S,8S,9S,12R,13S,16S,18S)-16-hydroxy-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one is CC1=C(CC[C@@H](C)CO)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@]3(C)[C@H]12.
What is the InChIKey of (1R,2S,4S,8S,9S,12R,13S,16S,18S)-16-hydroxy-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one?
The InChIKey is YHGXHXTZNBXLKF-DCLXLSMCSA-N. The full InChI is InChI=1S/C27H42O4/c1-15(14-28)5-8-22-16(2)25-23(31-22)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(30)27(21,25)4/h15,17-21,23,25,28-29H,5-14H2,1-4H3/t15-,17+,18+,19-,20-,21+,23+,25-,26+,27-/m1/s1.
What are the key properties of (1R,2S,4S,8S,9S,12R,13S,16S,18S)-16-hydroxy-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one?
(1R,2S,4S,8S,9S,12R,13S,16S,18S)-16-hydroxy-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one has a molecular weight of 430.63 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,8S,9S,12R,13S,16S,18S)-16-hydroxy-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one is sourced from PubChem (CID 11875933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).