(6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dien-14-ol

C27H46N2O — CID 162994785

IUPAC(6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dien-14-ol
SMILESCN[C@H]1CC=C2CC3=CC[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]2C1(C)C
InChIInChI=1S/C27H46N2O/c1-17(29(7)8)24-22(30)16-27(5)21-11-10-20-18(9-12-23(28-6)25(20,2)3)15-19(21)13-14-26(24,27)4/h9,13,17,20-24,28,30H,10-12,14-16H2,1-8H3/t17-,20+,21+,22+,23-,24-,26+,27-/m0/s1
InChIKeyJTOMBDWNZMKDRU-KBVVDYDXSA-N
MW414.68 g/mol
LogP5.02
Rot. Bonds3

About (6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dien-14-ol

(6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dien-14-ol (PubChem CID 162994785) has the molecular formula C27H46N2O and a molecular weight of 414.68 g/mol. Its IUPAC name is (6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dien-14-ol.

Molecular Properties

Compound Name(6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dien-14-ol
PubChem CID162994785
Molecular FormulaC27H46N2O
Molecular Weight414.68 g/mol
Exact Mass414.36
IUPAC Name(6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dien-14-ol
SMILESCN[C@H]1CC=C2CC3=CC[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]2C1(C)C
InChIInChI=1S/C27H46N2O/c1-17(29(7)8)24-22(30)16-27(5)21-11-10-20-18(9-12-23(28-6)25(20,2)3)15-19(21)13-14-26(24,27)4/h9,13,17,20-24,28,30H,10-12,14-16H2,1-8H3/t17-,20+,21+,22+,23-,24-,26+,27-/m0/s1
InChIKeyJTOMBDWNZMKDRU-KBVVDYDXSA-N
XLogP5.02
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.68
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dien-14-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dien-14-ol?
The IUPAC name of (6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dien-14-ol (CID 162994785) is (6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dien-14-ol.
What is the SMILES notation for (6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dien-14-ol?
The canonical SMILES for (6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dien-14-ol is CN[C@H]1CC=C2CC3=CC[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]2C1(C)C.
What is the InChIKey of (6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dien-14-ol?
The InChIKey is JTOMBDWNZMKDRU-KBVVDYDXSA-N. The full InChI is InChI=1S/C27H46N2O/c1-17(29(7)8)24-22(30)16-27(5)21-11-10-20-18(9-12-23(28-6)25(20,2)3)15-19(21)13-14-26(24,27)4/h9,13,17,20-24,28,30H,10-12,14-16H2,1-8H3/t17-,20+,21+,22+,23-,24-,26+,27-/m0/s1.
What are the key properties of (6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dien-14-ol?
(6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dien-14-ol has a molecular weight of 414.68 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dien-14-ol is sourced from PubChem (CID 162994785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).