(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

C27H44O5 — CID 134840472

IUPAC(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
SMILESCC(C)C[C@@]1(O)C[C@@H](C)[C@H]2[C@@H]1C(=O)[C@@H]1[C@H]3C(CC[C@]21C)[C@@]1(C)CC[C@@H](O)CC1[C@@H](O)[C@@H]3O
InChIInChI=1S/C27H44O5/c1-13(2)11-27(32)12-14(3)19-21(27)24(31)20-18-16(7-9-26(19,20)5)25(4)8-6-15(28)10-17(25)22(29)23(18)30/h13-23,28-30,32H,6-12H2,1-5H3/t14-,15-,16?,17?,18-,19+,20+,21-,22-,23-,25-,26-,27-/m1/s1
InChIKeyNXIUUQKBFNWMSY-RFNOCUSZSA-N
MW448.64 g/mol
LogP3.17
Rot. Bonds2

About (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

(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 (PubChem CID 134840472) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134840472
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Name(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
SMILESCC(C)C[C@@]1(O)C[C@@H](C)[C@H]2[C@@H]1C(=O)[C@@H]1[C@H]3C(CC[C@]21C)[C@@]1(C)CC[C@@H](O)CC1[C@@H](O)[C@@H]3O
InChIInChI=1S/C27H44O5/c1-13(2)11-27(32)12-14(3)19-21(27)24(31)20-18-16(7-9-26(19,20)5)25(4)8-6-15(28)10-17(25)22(29)23(18)30/h13-23,28-30,32H,6-12H2,1-5H3/t14-,15-,16?,17?,18-,19+,20+,21-,22-,23-,25-,26-,27-/m1/s1
InChIKeyNXIUUQKBFNWMSY-RFNOCUSZSA-N
XLogP3.17
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (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 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
(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
(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,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
(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)-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
(3R,6R,7S,10R,13S)-17-(hydroxymethoxy)-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-triol
CID 167134880
(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
(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
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
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@@]1(O)C[C@@H](C)[C@H]2[C@@H]1C(=O)[C@@H]1[C@H]3C(CC[C@]21C)[C@@]1(C)CC[C@@H](O)CC1[C@@H](O)[C@@H]3O.
What is the InChIKey of (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?
The InChIKey is NXIUUQKBFNWMSY-RFNOCUSZSA-N. The full InChI is InChI=1S/C27H44O5/c1-13(2)11-27(32)12-14(3)19-21(27)24(31)20-18-16(7-9-26(19,20)5)25(4)8-6-15(28)10-17(25)22(29)23(18)30/h13-23,28-30,32H,6-12H2,1-5H3/t14-,15-,16?,17?,18-,19+,20+,21-,22-,23-,25-,26-,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.64 g/mol, XLogP of 3.17, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134840472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).