(2R,4S,5S,7R,8S,9R,13R,16R,19R,20R)-5,16,19,20-tetrahydroxy-7,9,13-trimethyl-5-propan-2-ylpentacyclo[10.8.0.02,9.04,8.013,18]icosan-3-one

C26H42O5 — CID 163108977

IUPAC(2R,4S,5S,7R,8S,9R,13R,16R,19R,20R)-5,16,19,20-tetrahydroxy-7,9,13-trimethyl-5-propan-2-ylpentacyclo[10.8.0.02,9.04,8.013,18]icosan-3-one
SMILESCC(C)[C@@]1(O)C[C@@H](C)[C@H]2[C@@H]1C(=O)[C@@H]1C3C(O)[C@H](O)C4C[C@H](O)CC[C@]4(C)C3CC[C@]21C
InChIInChI=1S/C26H42O5/c1-12(2)26(31)11-13(3)18-20(26)23(30)19-17-15(7-9-25(18,19)5)24(4)8-6-14(27)10-16(24)21(28)22(17)29/h12-22,27-29,31H,6-11H2,1-5H3/t13-,14-,15?,16?,17?,18+,19+,20-,21-,22?,24-,25-,26+/m1/s1
InChIKeyGJUBYLVVMLVGFI-OLQHRSAZSA-N
MW434.62 g/mol
LogP2.78
Rot. Bonds1

About (2R,4S,5S,7R,8S,9R,13R,16R,19R,20R)-5,16,19,20-tetrahydroxy-7,9,13-trimethyl-5-propan-2-ylpentacyclo[10.8.0.02,9.04,8.013,18]icosan-3-one

(2R,4S,5S,7R,8S,9R,13R,16R,19R,20R)-5,16,19,20-tetrahydroxy-7,9,13-trimethyl-5-propan-2-ylpentacyclo[10.8.0.02,9.04,8.013,18]icosan-3-one (PubChem CID 163108977) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is (2R,4S,5S,7R,8S,9R,13R,16R,19R,20R)-5,16,19,20-tetrahydroxy-7,9,13-trimethyl-5-propan-2-ylpentacyclo[10.8.0.02,9.04,8.013,18]icosan-3-one.

Molecular Properties

Compound Name(2R,4S,5S,7R,8S,9R,13R,16R,19R,20R)-5,16,19,20-tetrahydroxy-7,9,13-trimethyl-5-propan-2-ylpentacyclo[10.8.0.02,9.04,8.013,18]icosan-3-one
PubChem CID163108977
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Name(2R,4S,5S,7R,8S,9R,13R,16R,19R,20R)-5,16,19,20-tetrahydroxy-7,9,13-trimethyl-5-propan-2-ylpentacyclo[10.8.0.02,9.04,8.013,18]icosan-3-one
SMILESCC(C)[C@@]1(O)C[C@@H](C)[C@H]2[C@@H]1C(=O)[C@@H]1C3C(O)[C@H](O)C4C[C@H](O)CC[C@]4(C)C3CC[C@]21C
InChIInChI=1S/C26H42O5/c1-12(2)26(31)11-13(3)18-20(26)23(30)19-17-15(7-9-25(18,19)5)24(4)8-6-14(27)10-16(24)21(28)22(17)29/h12-22,27-29,31H,6-11H2,1-5H3/t13-,14-,15?,16?,17?,18+,19+,20-,21-,22?,24-,25-,26+/m1/s1
InChIKeyGJUBYLVVMLVGFI-OLQHRSAZSA-N
XLogP2.78
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.62
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,4S,5S,7R,8S,9R,13R,16R,19R,20R)-5,16,19,20-tetrahydroxy-7,9,13-trimethyl-5-propan-2-ylpentacyclo[10.8.0.02,9.04,8.013,18]icosan-3-one with MolForge

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Related Compounds

(1R,2R,4S,5R,7R,8S,9R,12S,13R,16R,18S,19R,20R)-5,16,19,20-tetrahydroxy-7,9,13-trimethyl-5-(2-methylpropyl)pentacyclo[10.8.0.02,9.04,8.013,18]icosan-3-one
CID 10863266
(1R,2R,4S,5R,7R,8S,9R,13R,16R,19R,20R)-5,16,19,20-tetrahydroxy-7,9,13-trimethyl-5-(2-methylpropyl)pentacyclo[10.8.0.02,9.04,8.013,18]icosan-3-one
CID 134840472
(3S,5S,6R,7R,8R,9S,10R,13S,14S)-3,6,7-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11782257
(3R,6R,10R,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7,17-tetrol
CID 161393007
(3R,5R,6S,7S,8S,9R,10S,13S,14R,17S)-3,6,7-trihydroxy-17-[(2R,5S)-5-[(1S)-1-hydroxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one
CID 162921076
(3S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-3,6,7-trihydroxy-17-[5-(1-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one
CID 11754835
(3S,5S,6R,7R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,6,7-triol
CID 130227125
2-hydroxy-3-[(1R,2S)-1-hydroxy-2-[(3S,5S,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-2H-furan-5-one
CID 102375107
(3R)-3-[(3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 118701766
(4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 53477700
(E,4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoic acid
CID 11475266
4-[(3R,7S,10R,13R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 143549537

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,7R,8S,9R,13R,16R,19R,20R)-5,16,19,20-tetrahydroxy-7,9,13-trimethyl-5-propan-2-ylpentacyclo[10.8.0.02,9.04,8.013,18]icosan-3-one?
The IUPAC name of (2R,4S,5S,7R,8S,9R,13R,16R,19R,20R)-5,16,19,20-tetrahydroxy-7,9,13-trimethyl-5-propan-2-ylpentacyclo[10.8.0.02,9.04,8.013,18]icosan-3-one (CID 163108977) is (2R,4S,5S,7R,8S,9R,13R,16R,19R,20R)-5,16,19,20-tetrahydroxy-7,9,13-trimethyl-5-propan-2-ylpentacyclo[10.8.0.02,9.04,8.013,18]icosan-3-one.
What is the SMILES notation for (2R,4S,5S,7R,8S,9R,13R,16R,19R,20R)-5,16,19,20-tetrahydroxy-7,9,13-trimethyl-5-propan-2-ylpentacyclo[10.8.0.02,9.04,8.013,18]icosan-3-one?
The canonical SMILES for (2R,4S,5S,7R,8S,9R,13R,16R,19R,20R)-5,16,19,20-tetrahydroxy-7,9,13-trimethyl-5-propan-2-ylpentacyclo[10.8.0.02,9.04,8.013,18]icosan-3-one is CC(C)[C@@]1(O)C[C@@H](C)[C@H]2[C@@H]1C(=O)[C@@H]1C3C(O)[C@H](O)C4C[C@H](O)CC[C@]4(C)C3CC[C@]21C.
What is the InChIKey of (2R,4S,5S,7R,8S,9R,13R,16R,19R,20R)-5,16,19,20-tetrahydroxy-7,9,13-trimethyl-5-propan-2-ylpentacyclo[10.8.0.02,9.04,8.013,18]icosan-3-one?
The InChIKey is GJUBYLVVMLVGFI-OLQHRSAZSA-N. The full InChI is InChI=1S/C26H42O5/c1-12(2)26(31)11-13(3)18-20(26)23(30)19-17-15(7-9-25(18,19)5)24(4)8-6-14(27)10-16(24)21(28)22(17)29/h12-22,27-29,31H,6-11H2,1-5H3/t13-,14-,15?,16?,17?,18+,19+,20-,21-,22?,24-,25-,26+/m1/s1.
What are the key properties of (2R,4S,5S,7R,8S,9R,13R,16R,19R,20R)-5,16,19,20-tetrahydroxy-7,9,13-trimethyl-5-propan-2-ylpentacyclo[10.8.0.02,9.04,8.013,18]icosan-3-one?
(2R,4S,5S,7R,8S,9R,13R,16R,19R,20R)-5,16,19,20-tetrahydroxy-7,9,13-trimethyl-5-propan-2-ylpentacyclo[10.8.0.02,9.04,8.013,18]icosan-3-one has a molecular weight of 434.62 g/mol, XLogP of 2.78, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S,7R,8S,9R,13R,16R,19R,20R)-5,16,19,20-tetrahydroxy-7,9,13-trimethyl-5-propan-2-ylpentacyclo[10.8.0.02,9.04,8.013,18]icosan-3-one is sourced from PubChem (CID 163108977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).