N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide

C29H39NO10 — CID 25125410

IUPACN-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](OCC(=O)[C@@]2(O)CCC3C4CCC5=CC(=O)C=C[C@]5(C)C4C(=O)C[C@@]32C)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C29H39NO10/c1-14(32)30-23-25(37)24(36)20(12-31)40-26(23)39-13-21(35)29(38)9-7-18-17-5-4-15-10-16(33)6-8-27(15,2)22(17)19(34)11-28(18,29)3/h6,8,10,17-18,20,22-26,31,36-38H,4-5,7,9,11-13H2,1-3H3,(H,30,32)/t17?,18?,20-,22?,23-,24-,25-,26-,27+,28+,29+/m1/s1
InChIKeyMCLPJNAQYAIGOS-UFFDHCARSA-N
MW561.63 g/mol
LogP-0.27
Rot. Bonds6

About N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 25125410) has the molecular formula C29H39NO10 and a molecular weight of 561.63 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID25125410
Molecular FormulaC29H39NO10
Molecular Weight561.63 g/mol
Exact Mass561.26
IUPAC NameN-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](OCC(=O)[C@@]2(O)CCC3C4CCC5=CC(=O)C=C[C@]5(C)C4C(=O)C[C@@]32C)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C29H39NO10/c1-14(32)30-23-25(37)24(36)20(12-31)40-26(23)39-13-21(35)29(38)9-7-18-17-5-4-15-10-16(33)6-8-27(15,2)22(17)19(34)11-28(18,29)3/h6,8,10,17-18,20,22-26,31,36-38H,4-5,7,9,11-13H2,1-3H3,(H,30,32)/t17?,18?,20-,22?,23-,24-,25-,26-,27+,28+,29+/m1/s1
InChIKeyMCLPJNAQYAIGOS-UFFDHCARSA-N
XLogP-0.27
TPSA179.69 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.63
LogP ≤ 5-0.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide with MolForge

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Related Compounds

sodium;hydride;(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 174522792
disodium;butanedioate;(8R,9R,10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione;(10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 67336107
17-(2,2-dihydroxyacetyl)-17-hydroxy-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 86210504
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 6-aminohexanoate;hydrochloride
CID 171573407
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
CID 124901373
(17R)-17-hydroxy-10,13-dimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 58480579
(8'S,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',11'-dione
CID 14601725
(8'S,10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',11'-dione
CID 70952181
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione;hydrochloride
CID 69394749
[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acridin-9-ylsulfanylacetate
CID 3542630
(8S,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-11-one
CID 155137459
[2-[(6R,8S,9S,10R,13S,14S,17R)-17-hydroxy-6,10,13-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 99567559

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 25125410) is N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@H]1[C@H](OCC(=O)[C@@]2(O)CCC3C4CCC5=CC(=O)C=C[C@]5(C)C4C(=O)C[C@@]32C)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is MCLPJNAQYAIGOS-UFFDHCARSA-N. The full InChI is InChI=1S/C29H39NO10/c1-14(32)30-23-25(37)24(36)20(12-31)40-26(23)39-13-21(35)29(38)9-7-18-17-5-4-15-10-16(33)6-8-27(15,2)22(17)19(34)11-28(18,29)3/h6,8,10,17-18,20,22-26,31,36-38H,4-5,7,9,11-13H2,1-3H3,(H,30,32)/t17?,18?,20-,22?,23-,24-,25-,26-,27+,28+,29+/m1/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 561.63 g/mol, XLogP of -0.27, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 25125410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).