(2S,5S,6R,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one

C30H46O3 — CID 162954387

IUPAC(2S,5S,6R,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one
SMILESCC(C)CCC[C@@]1(C)OC(=O)[C@@]23CC=C4C(=CC[C@H]5C(C)(C)[C@@H](O)CC[C@]45C)[C@]2(C)CC[C@H]13
InChIInChI=1S/C30H46O3/c1-19(2)9-8-15-29(7)23-13-17-28(6)21-10-11-22-26(3,4)24(31)14-16-27(22,5)20(21)12-18-30(23,28)25(32)33-29/h10,12,19,22-24,31H,8-9,11,13-18H2,1-7H3/t22-,23+,24-,27+,28-,29+,30-/m0/s1
InChIKeyNKLFOFFUJQKDRH-YZTJDJRBSA-N
MW454.70 g/mol
LogP6.99
Rot. Bonds4

About (2S,5S,6R,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one

(2S,5S,6R,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one (PubChem CID 162954387) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is (2S,5S,6R,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one.

Molecular Properties

Compound Name(2S,5S,6R,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one
PubChem CID162954387
Molecular FormulaC30H46O3
Molecular Weight454.70 g/mol
Exact Mass454.34
IUPAC Name(2S,5S,6R,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one
SMILESCC(C)CCC[C@@]1(C)OC(=O)[C@@]23CC=C4C(=CC[C@H]5C(C)(C)[C@@H](O)CC[C@]45C)[C@]2(C)CC[C@H]13
InChIInChI=1S/C30H46O3/c1-19(2)9-8-15-29(7)23-13-17-28(6)21-10-11-22-26(3,4)24(31)14-16-27(22,5)20(21)12-18-30(23,28)25(32)33-29/h10,12,19,22-24,31H,8-9,11,13-18H2,1-7H3/t22-,23+,24-,27+,28-,29+,30-/m0/s1
InChIKeyNKLFOFFUJQKDRH-YZTJDJRBSA-N
XLogP6.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,5S,6R,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one with MolForge

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Related Compounds

16-hydroxy-6-(4-hydroxy-4-methylpentyl)-2,6,13,19,19-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one
CID 162890997
(3S,10S,13R,14R,17R)-17-[(2S)-1-hydroxypropan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 15765014
[(2S,4R,5R,6S,9S,12S,13R,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate
CID 23247458
2-[4-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)pentylidene]propane-1,3-diol
CID 14395299
(3S,5R,10S,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-14-carbonitrile
CID 102093665
2-[2-[(3R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-methyl-2H-furan-5-one
CID 53354297
(3S,5R,10S,13R,14R,17R)-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 90670063
5,16-dihydroxy-6-(4-methoxy-4-methylpentyl)-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one
CID 14019343
(2R)-2-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
CID 56842629
(2R)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-16-oxo-1,2,3,5,6,12,15,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
CID 15894363
methyl (2R)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate
CID 162914256
(3S,5R,10S,13R,14R,15S,17R)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,15-diol
CID 162874212

Frequently Asked Questions

What is the IUPAC name of (2S,5S,6R,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one?
The IUPAC name of (2S,5S,6R,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one (CID 162954387) is (2S,5S,6R,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one.
What is the SMILES notation for (2S,5S,6R,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one?
The canonical SMILES for (2S,5S,6R,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one is CC(C)CCC[C@@]1(C)OC(=O)[C@@]23CC=C4C(=CC[C@H]5C(C)(C)[C@@H](O)CC[C@]45C)[C@]2(C)CC[C@H]13.
What is the InChIKey of (2S,5S,6R,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one?
The InChIKey is NKLFOFFUJQKDRH-YZTJDJRBSA-N. The full InChI is InChI=1S/C30H46O3/c1-19(2)9-8-15-29(7)23-13-17-28(6)21-10-11-22-26(3,4)24(31)14-16-27(22,5)20(21)12-18-30(23,28)25(32)33-29/h10,12,19,22-24,31H,8-9,11,13-18H2,1-7H3/t22-,23+,24-,27+,28-,29+,30-/m0/s1.
What are the key properties of (2S,5S,6R,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one?
(2S,5S,6R,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one has a molecular weight of 454.70 g/mol, XLogP of 6.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6R,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one is sourced from PubChem (CID 162954387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).