(3S,6S)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6,14-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3,6-triol

C30H52O5 — CID 15699905

IUPAC(3S,6S)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6,14-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3,6-triol
SMILESCC(C)(O)[C@@H](O)CC[C@](C)(O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C30H52O5/c1-24(2)19-8-9-20-27(6)16-18(31)23(28(7,35)12-10-22(33)25(3,4)34)26(27,5)14-15-30(20)17-29(19,30)13-11-21(24)32/h18-23,31-35H,8-17H2,1-7H3/t18-,19-,20-,21-,22-,23-,26+,27-,28-,29+,30-/m0/s1
InChIKeyBJFBYBQLDPYWNJ-AGDWXBCRSA-N
MW492.74 g/mol
LogP4.42
Rot. Bonds5

About (3S,6S)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6,14-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3,6-triol

(3S,6S)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6,14-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3,6-triol (PubChem CID 15699905) has the molecular formula C30H52O5 and a molecular weight of 492.74 g/mol. Its IUPAC name is (3S,6S)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6,14-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3,6-triol.

Molecular Properties

Compound Name(3S,6S)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6,14-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3,6-triol
PubChem CID15699905
Molecular FormulaC30H52O5
Molecular Weight492.74 g/mol
Exact Mass492.38
IUPAC Name(3S,6S)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6,14-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3,6-triol
SMILESCC(C)(O)[C@@H](O)CC[C@](C)(O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C30H52O5/c1-24(2)19-8-9-20-27(6)16-18(31)23(28(7,35)12-10-22(33)25(3,4)34)26(27,5)14-15-30(20)17-29(19,30)13-11-21(24)32/h18-23,31-35H,8-17H2,1-7H3/t18-,19-,20-,21-,22-,23-,26+,27-,28-,29+,30-/m0/s1
InChIKeyBJFBYBQLDPYWNJ-AGDWXBCRSA-N
XLogP4.42
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.74
LogP ≤ 54.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (3S,6S)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6,14-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3,6-triol with MolForge

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Related Compounds

(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2S,5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
CID 57385067
6-[(1S,3R,8R,11S,12S,15S,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3-diol
CID 129316803
(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2S,5S)-2,5,6-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
CID 162873037
(1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-15-[(1R)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol
CID 162868870
(1S,3R,6S,8R,11S,12S,14S,15R,16R)-15-[(1S)-1-[(2R,4S)-4-hydroxy-5,5-dimethyloxolan-2-yl]ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol
CID 102007573
[2-hydroxy-6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylheptan-3-yl] acetate
CID 162899131
15-(6-hydroperoxy-6-methylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 162817213
(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 101306728
6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylhept-3-ene-2,5-diol
CID 72967605
(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 162952519
(1S,4R,5R,6R,8R,10R,11R,12S,13R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
CID 58901560
(1S,3R,6R,8R,11S,12S,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 163050073

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6,14-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3,6-triol?
The IUPAC name of (3S,6S)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6,14-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3,6-triol (CID 15699905) is (3S,6S)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6,14-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3,6-triol.
What is the SMILES notation for (3S,6S)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6,14-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3,6-triol?
The canonical SMILES for (3S,6S)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6,14-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3,6-triol is CC(C)(O)[C@@H](O)CC[C@](C)(O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C.
What is the InChIKey of (3S,6S)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6,14-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3,6-triol?
The InChIKey is BJFBYBQLDPYWNJ-AGDWXBCRSA-N. The full InChI is InChI=1S/C30H52O5/c1-24(2)19-8-9-20-27(6)16-18(31)23(28(7,35)12-10-22(33)25(3,4)34)26(27,5)14-15-30(20)17-29(19,30)13-11-21(24)32/h18-23,31-35H,8-17H2,1-7H3/t18-,19-,20-,21-,22-,23-,26+,27-,28-,29+,30-/m0/s1.
What are the key properties of (3S,6S)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6,14-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3,6-triol?
(3S,6S)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6,14-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3,6-triol has a molecular weight of 492.74 g/mol, XLogP of 4.42, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6,14-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3,6-triol is sourced from PubChem (CID 15699905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).