[(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] 1,2,3,4-tetrahydroquinoline-2-carboxylate

C40H59NO2 — CID 139425534

IUPAC[(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] 1,2,3,4-tetrahydroquinoline-2-carboxylate
SMILESCC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)C2CCc4ccccc4N2)C(C)(C)C1CC3
InChIInChI=1S/C40H59NO2/c1-26(2)12-11-13-27(3)29-20-24-40(8)31-17-19-34-37(4,5)35(22-23-38(34,6)30(31)21-25-39(29,40)7)43-36(42)33-18-16-28-14-9-10-15-32(28)41-33/h9-10,12,14-15,27,29,33-35,41H,11,13,16-25H2,1-8H3/t27-,29-,33?,34?,35+,38-,39-,40+/m1/s1
InChIKeyCQKYWTYYYOKQEJ-FVFZFNOYSA-N
MW585.92 g/mol
LogP10.46
Rot. Bonds6

About [(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] 1,2,3,4-tetrahydroquinoline-2-carboxylate

[(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] 1,2,3,4-tetrahydroquinoline-2-carboxylate (PubChem CID 139425534) has the molecular formula C40H59NO2 and a molecular weight of 585.92 g/mol. Its IUPAC name is [(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] 1,2,3,4-tetrahydroquinoline-2-carboxylate.

Molecular Properties

Compound Name[(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] 1,2,3,4-tetrahydroquinoline-2-carboxylate
PubChem CID139425534
Molecular FormulaC40H59NO2
Molecular Weight585.92 g/mol
Exact Mass585.45
IUPAC Name[(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] 1,2,3,4-tetrahydroquinoline-2-carboxylate
SMILESCC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)C2CCc4ccccc4N2)C(C)(C)C1CC3
InChIInChI=1S/C40H59NO2/c1-26(2)12-11-13-27(3)29-20-24-40(8)31-17-19-34-37(4,5)35(22-23-38(34,6)30(31)21-25-39(29,40)7)43-36(42)33-18-16-28-14-9-10-15-32(28)41-33/h9-10,12,14-15,27,29,33-35,41H,11,13,16-25H2,1-8H3/t27-,29-,33?,34?,35+,38-,39-,40+/m1/s1
InChIKeyCQKYWTYYYOKQEJ-FVFZFNOYSA-N
XLogP10.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.92
LogP ≤ 510.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(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] 1,2,3,4-tetrahydroquinoline-2-carboxylate 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)-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
[(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
[(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
[(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] 4-(trifluoromethyl)benzoate
CID 139425432
[(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] 1,2-oxazole-5-carboxylate
CID 139425414
[(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
[(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] 2-octyldecanoate
CID 22964504
(3S,10S,13R,14R,17R)-3-[chloro(phenoxy)phosphoryl]oxy-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 139425475

Frequently Asked Questions

What is the IUPAC name of [(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] 1,2,3,4-tetrahydroquinoline-2-carboxylate?
The IUPAC name of [(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] 1,2,3,4-tetrahydroquinoline-2-carboxylate (CID 139425534) is [(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] 1,2,3,4-tetrahydroquinoline-2-carboxylate.
What is the SMILES notation for [(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] 1,2,3,4-tetrahydroquinoline-2-carboxylate?
The canonical SMILES for [(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] 1,2,3,4-tetrahydroquinoline-2-carboxylate is CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)C2CCc4ccccc4N2)C(C)(C)C1CC3.
What is the InChIKey of [(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] 1,2,3,4-tetrahydroquinoline-2-carboxylate?
The InChIKey is CQKYWTYYYOKQEJ-FVFZFNOYSA-N. The full InChI is InChI=1S/C40H59NO2/c1-26(2)12-11-13-27(3)29-20-24-40(8)31-17-19-34-37(4,5)35(22-23-38(34,6)30(31)21-25-39(29,40)7)43-36(42)33-18-16-28-14-9-10-15-32(28)41-33/h9-10,12,14-15,27,29,33-35,41H,11,13,16-25H2,1-8H3/t27-,29-,33?,34?,35+,38-,39-,40+/m1/s1.
What are the key properties of [(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] 1,2,3,4-tetrahydroquinoline-2-carboxylate?
[(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] 1,2,3,4-tetrahydroquinoline-2-carboxylate has a molecular weight of 585.92 g/mol, XLogP of 10.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] 1,2,3,4-tetrahydroquinoline-2-carboxylate is sourced from PubChem (CID 139425534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).