[(3S,5R,10S,13R,14R)-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] 2-aminoacetate

C32H53NO2 — CID 155097706

IUPAC[(3S,5R,10S,13R,14R)-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] 2-aminoacetate
SMILESCC(C)=CCC[C@@H](C)C1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)CN)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C32H53NO2/c1-21(2)10-9-11-22(3)23-14-18-32(8)25-12-13-26-29(4,5)27(35-28(34)20-33)16-17-30(26,6)24(25)15-19-31(23,32)7/h10,22-23,26-27H,9,11-20,33H2,1-8H3/t22-,23?,26+,27+,30-,31-,32+/m1/s1
InChIKeyFNMSGTAIKSDZPC-CXKZXXEBSA-N
MW483.78 g/mol
LogP7.99
Rot. Bonds6

About [(3S,5R,10S,13R,14R)-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] 2-aminoacetate

[(3S,5R,10S,13R,14R)-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] 2-aminoacetate (PubChem CID 155097706) has the molecular formula C32H53NO2 and a molecular weight of 483.78 g/mol. Its IUPAC name is [(3S,5R,10S,13R,14R)-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] 2-aminoacetate.

Molecular Properties

Compound Name[(3S,5R,10S,13R,14R)-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] 2-aminoacetate
PubChem CID155097706
Molecular FormulaC32H53NO2
Molecular Weight483.78 g/mol
Exact Mass483.41
IUPAC Name[(3S,5R,10S,13R,14R)-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] 2-aminoacetate
SMILESCC(C)=CCC[C@@H](C)C1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)CN)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C32H53NO2/c1-21(2)10-9-11-22(3)23-14-18-32(8)25-12-13-26-29(4,5)27(35-28(34)20-33)16-17-30(26,6)24(25)15-19-31(23,32)7/h10,22-23,26-27H,9,11-20,33H2,1-8H3/t22-,23?,26+,27+,30-,31-,32+/m1/s1
InChIKeyFNMSGTAIKSDZPC-CXKZXXEBSA-N
XLogP7.99
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.78
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S,5R,10S,13R,14R)-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] 2-aminoacetate with MolForge

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Related Compounds

[(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
[(3S,5R,10S,13R,14R,17R)-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] tetradecanoate
CID 71587291
[(3S,10S,13R,14R,17R)-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] (2S)-pyrrolidine-2-carboxylate
CID 139425418
[(10S,13S,14R,17R)-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] 2-octyldecanoate
CID 22964504
(3S,5R,10S,13R,14R,17R)-3-(methoxymethoxy)-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]phenanthrene
CID 156865532
[(10S,13S,14R,17R)-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] hydrogen sulfate
CID 54049103
[(5R,14R)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 16-(2-hydroxyethoxy)hexadecanoate
CID 58875459
[(10S,13R,14R,17R)-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] (E)-octadec-9-enoate
CID 69167381
trimethyl-[[(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]silane
CID 134774390
[(10S,13S,14R,17R)-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] icosa-5,8,11,14-tetraenoate
CID 90996297
(10S,13S,14R,17R)-3-bromo-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]phenanthrene
CID 22849762
(2S)-2-[(3R,5S,10S,13S,14S,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]-6-methylhept-5-enoic acid
CID 124909747

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,10S,13R,14R)-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] 2-aminoacetate?
The IUPAC name of [(3S,5R,10S,13R,14R)-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] 2-aminoacetate (CID 155097706) is [(3S,5R,10S,13R,14R)-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] 2-aminoacetate.
What is the SMILES notation for [(3S,5R,10S,13R,14R)-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] 2-aminoacetate?
The canonical SMILES for [(3S,5R,10S,13R,14R)-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] 2-aminoacetate is CC(C)=CCC[C@@H](C)C1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)CN)C(C)(C)[C@@H]1CC3.
What is the InChIKey of [(3S,5R,10S,13R,14R)-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] 2-aminoacetate?
The InChIKey is FNMSGTAIKSDZPC-CXKZXXEBSA-N. The full InChI is InChI=1S/C32H53NO2/c1-21(2)10-9-11-22(3)23-14-18-32(8)25-12-13-26-29(4,5)27(35-28(34)20-33)16-17-30(26,6)24(25)15-19-31(23,32)7/h10,22-23,26-27H,9,11-20,33H2,1-8H3/t22-,23?,26+,27+,30-,31-,32+/m1/s1.
What are the key properties of [(3S,5R,10S,13R,14R)-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] 2-aminoacetate?
[(3S,5R,10S,13R,14R)-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] 2-aminoacetate has a molecular weight of 483.78 g/mol, XLogP of 7.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,10S,13R,14R)-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] 2-aminoacetate is sourced from PubChem (CID 155097706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).