(1S,2S,8S,11S)-13,15-dihydroxy-2,7,7,11-tetramethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one

C21H29NO3 — CID 56838003

IUPAC(1S,2S,8S,11S)-13,15-dihydroxy-2,7,7,11-tetramethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one
SMILESCC1(C)NC(=O)CC[C@]2(C)[C@@H]1CC[C@]1(C)c3c(O)cc(O)cc3C[C@@H]21
InChIInChI=1S/C21H29NO3/c1-19(2)15-5-7-21(4)16(20(15,3)8-6-17(25)22-19)10-12-9-13(23)11-14(24)18(12)21/h9,11,15-16,23-24H,5-8,10H2,1-4H3,(H,22,25)/t15-,16+,20-,21+/m1/s1
InChIKeyWNQNWORCVSHHJW-XTCWOQMQSA-N
MW343.47 g/mol
LogP3.63
Rot. Bonds

About (1S,2S,8S,11S)-13,15-dihydroxy-2,7,7,11-tetramethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one

(1S,2S,8S,11S)-13,15-dihydroxy-2,7,7,11-tetramethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one (PubChem CID 56838003) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is (1S,2S,8S,11S)-13,15-dihydroxy-2,7,7,11-tetramethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one.

Molecular Properties

Compound Name(1S,2S,8S,11S)-13,15-dihydroxy-2,7,7,11-tetramethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one
PubChem CID56838003
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name(1S,2S,8S,11S)-13,15-dihydroxy-2,7,7,11-tetramethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one
SMILESCC1(C)NC(=O)CC[C@]2(C)[C@@H]1CC[C@]1(C)c3c(O)cc(O)cc3C[C@@H]21
InChIInChI=1S/C21H29NO3/c1-19(2)15-5-7-21(4)16(20(15,3)8-6-17(25)22-19)10-12-9-13(23)11-14(24)18(12)21/h9,11,15-16,23-24H,5-8,10H2,1-4H3,(H,22,25)/t15-,16+,20-,21+/m1/s1
InChIKeyWNQNWORCVSHHJW-XTCWOQMQSA-N
XLogP3.63
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1S,2S,8S,11S)-13,15-dihydroxy-2,7,7,11-tetramethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,8S,11S)-13,15-dihydroxy-2,7,7,11-tetramethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one?
The IUPAC name of (1S,2S,8S,11S)-13,15-dihydroxy-2,7,7,11-tetramethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one (CID 56838003) is (1S,2S,8S,11S)-13,15-dihydroxy-2,7,7,11-tetramethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one.
What is the SMILES notation for (1S,2S,8S,11S)-13,15-dihydroxy-2,7,7,11-tetramethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one?
The canonical SMILES for (1S,2S,8S,11S)-13,15-dihydroxy-2,7,7,11-tetramethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one is CC1(C)NC(=O)CC[C@]2(C)[C@@H]1CC[C@]1(C)c3c(O)cc(O)cc3C[C@@H]21.
What is the InChIKey of (1S,2S,8S,11S)-13,15-dihydroxy-2,7,7,11-tetramethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one?
The InChIKey is WNQNWORCVSHHJW-XTCWOQMQSA-N. The full InChI is InChI=1S/C21H29NO3/c1-19(2)15-5-7-21(4)16(20(15,3)8-6-17(25)22-19)10-12-9-13(23)11-14(24)18(12)21/h9,11,15-16,23-24H,5-8,10H2,1-4H3,(H,22,25)/t15-,16+,20-,21+/m1/s1.
What are the key properties of (1S,2S,8S,11S)-13,15-dihydroxy-2,7,7,11-tetramethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one?
(1S,2S,8S,11S)-13,15-dihydroxy-2,7,7,11-tetramethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one has a molecular weight of 343.47 g/mol, XLogP of 3.63, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8S,11S)-13,15-dihydroxy-2,7,7,11-tetramethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one is sourced from PubChem (CID 56838003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).