(2S,5S)-2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-(2-hydroxypropan-2-yl)-2-methyloxolan-3-one

C30H46O6 — CID 162877466

IUPAC(2S,5S)-2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-(2-hydroxypropan-2-yl)-2-methyloxolan-3-one
SMILESCC(C)(O)[C@@H]1CC(=O)[C@](C)([C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1
InChIInChI=1S/C30H46O6/c1-25(2)16-9-11-19-27(5)14-18(31)24(30(8)21(33)13-23(36-30)26(3,4)35)28(27,6)15-22(34)29(19,7)17(16)10-12-20(25)32/h9,17-20,23-24,31-32,35H,10-15H2,1-8H3/t17-,18-,19+,20-,23+,24+,27+,28-,29+,30-/m1/s1
InChIKeyYCNIKEBNKOIJKD-NWVMEKQKSA-N
MW502.69 g/mol
LogP3.99
Rot. Bonds2

About (2S,5S)-2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-(2-hydroxypropan-2-yl)-2-methyloxolan-3-one

(2S,5S)-2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-(2-hydroxypropan-2-yl)-2-methyloxolan-3-one (PubChem CID 162877466) has the molecular formula C30H46O6 and a molecular weight of 502.69 g/mol. Its IUPAC name is (2S,5S)-2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-(2-hydroxypropan-2-yl)-2-methyloxolan-3-one.

Molecular Properties

Compound Name(2S,5S)-2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-(2-hydroxypropan-2-yl)-2-methyloxolan-3-one
PubChem CID162877466
Molecular FormulaC30H46O6
Molecular Weight502.69 g/mol
Exact Mass502.33
IUPAC Name(2S,5S)-2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-(2-hydroxypropan-2-yl)-2-methyloxolan-3-one
SMILESCC(C)(O)[C@@H]1CC(=O)[C@](C)([C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1
InChIInChI=1S/C30H46O6/c1-25(2)16-9-11-19-27(5)14-18(31)24(30(8)21(33)13-23(36-30)26(3,4)35)28(27,6)15-22(34)29(19,7)17(16)10-12-20(25)32/h9,17-20,23-24,31-32,35H,10-15H2,1-8H3/t17-,18-,19+,20-,23+,24+,27+,28-,29+,30-/m1/s1
InChIKeyYCNIKEBNKOIJKD-NWVMEKQKSA-N
XLogP3.99
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.69
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,5S)-2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-(2-hydroxypropan-2-yl)-2-methyloxolan-3-one with MolForge

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Related Compounds

17-acetyl-3,16-dihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 162866871
(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 162852414
(3R,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 162888986
17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 162925520
(3S,8S,9R,10R,13R,14S)-17-[(2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 171320081
[(2S,3S,4S,6S)-3-acetyloxy-2-[[(3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxan-4-yl] acetate
CID 102447492
(2S,3S,8R,9R,10R,13R,14S,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 163036480
(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2S)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 10577832
(2S,3S,8S,9R,10R,13R,14S,16S,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 171318751
(2S,3S,8S,9R,10R,13R,14S,16R,17S)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 163036481
(3R,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2S)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione
CID 10649544
(3S,10R,14S,16R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione
CID 71543526

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-(2-hydroxypropan-2-yl)-2-methyloxolan-3-one?
The IUPAC name of (2S,5S)-2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-(2-hydroxypropan-2-yl)-2-methyloxolan-3-one (CID 162877466) is (2S,5S)-2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-(2-hydroxypropan-2-yl)-2-methyloxolan-3-one.
What is the SMILES notation for (2S,5S)-2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-(2-hydroxypropan-2-yl)-2-methyloxolan-3-one?
The canonical SMILES for (2S,5S)-2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-(2-hydroxypropan-2-yl)-2-methyloxolan-3-one is CC(C)(O)[C@@H]1CC(=O)[C@](C)([C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1.
What is the InChIKey of (2S,5S)-2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-(2-hydroxypropan-2-yl)-2-methyloxolan-3-one?
The InChIKey is YCNIKEBNKOIJKD-NWVMEKQKSA-N. The full InChI is InChI=1S/C30H46O6/c1-25(2)16-9-11-19-27(5)14-18(31)24(30(8)21(33)13-23(36-30)26(3,4)35)28(27,6)15-22(34)29(19,7)17(16)10-12-20(25)32/h9,17-20,23-24,31-32,35H,10-15H2,1-8H3/t17-,18-,19+,20-,23+,24+,27+,28-,29+,30-/m1/s1.
What are the key properties of (2S,5S)-2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-(2-hydroxypropan-2-yl)-2-methyloxolan-3-one?
(2S,5S)-2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-(2-hydroxypropan-2-yl)-2-methyloxolan-3-one has a molecular weight of 502.69 g/mol, XLogP of 3.99, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-(2-hydroxypropan-2-yl)-2-methyloxolan-3-one is sourced from PubChem (CID 162877466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).