[(3S,5R,7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-7-nitrosooxy-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C32H53NO4 — CID 22297013

IUPAC[(3S,5R,7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-7-nitrosooxy-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)C3=C([C@H](ON=O)C[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC3
InChIInChI=1S/C32H53NO4/c1-20(2)11-10-12-21(3)23-13-18-32(9)28-24(14-17-31(23,32)8)30(7)16-15-27(36-22(4)34)29(5,6)26(30)19-25(28)37-33-35/h20-21,23,25-27H,10-19H2,1-9H3/t21-,23-,25-,26+,27+,30-,31-,32+/m1/s1
InChIKeyOWKLTEJTWYXLMY-WNCKTOKXSA-N
MW515.78 g/mol
LogP8.81
Rot. Bonds8

About [(3S,5R,7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-7-nitrosooxy-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,5R,7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-7-nitrosooxy-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 22297013) has the molecular formula C32H53NO4 and a molecular weight of 515.78 g/mol. Its IUPAC name is [(3S,5R,7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-7-nitrosooxy-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-7-nitrosooxy-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID22297013
Molecular FormulaC32H53NO4
Molecular Weight515.78 g/mol
Exact Mass515.40
IUPAC Name[(3S,5R,7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-7-nitrosooxy-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)C3=C([C@H](ON=O)C[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC3
InChIInChI=1S/C32H53NO4/c1-20(2)11-10-12-21(3)23-13-18-32(9)28-24(14-17-31(23,32)8)30(7)16-15-27(36-22(4)34)29(5,6)26(30)19-25(28)37-33-35/h20-21,23,25-27H,10-19H2,1-9H3/t21-,23-,25-,26+,27+,30-,31-,32+/m1/s1
InChIKeyOWKLTEJTWYXLMY-WNCKTOKXSA-N
XLogP8.81
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.78
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,5R,7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-7-nitrosooxy-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

(Z)-but-2-ene;[4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 142587442
[(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-hydroxyheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 169088728
[(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 169088790
[17-(5,6-dimethylheptan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 523631
4-[(10S,13R,14R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 42648513
6-(3-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
CID 162816152
[(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11145341
[(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-azido-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 100971553
[(3S,5S,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 51669122
methyl (4R)-4-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 14506437
[(3S,5R,10S,13R,14R)-17-(5,6-dihydroxy-6-methylheptan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 72549109
[(3S,5R,10S,13S,14S,17S)-17-[(2S,5R)-5-acetyloxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163050173

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-7-nitrosooxy-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5R,7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-7-nitrosooxy-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 22297013) is [(3S,5R,7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-7-nitrosooxy-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5R,7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-7-nitrosooxy-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5R,7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-7-nitrosooxy-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)C3=C([C@H](ON=O)C[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC3.
What is the InChIKey of [(3S,5R,7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-7-nitrosooxy-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is OWKLTEJTWYXLMY-WNCKTOKXSA-N. The full InChI is InChI=1S/C32H53NO4/c1-20(2)11-10-12-21(3)23-13-18-32(9)28-24(14-17-31(23,32)8)30(7)16-15-27(36-22(4)34)29(5,6)26(30)19-25(28)37-33-35/h20-21,23,25-27H,10-19H2,1-9H3/t21-,23-,25-,26+,27+,30-,31-,32+/m1/s1.
What are the key properties of [(3S,5R,7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-7-nitrosooxy-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5R,7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-7-nitrosooxy-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 515.78 g/mol, XLogP of 8.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-7-nitrosooxy-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 22297013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).