(1S,2S,5R,6R,7S,10S,12S,15S,16R,18S,20S)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione

C27H39NO2 — CID 10431661

IUPAC(1S,2S,5R,6R,7S,10S,12S,15S,16R,18S,20S)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione
SMILESCC1=C[C@H]2[C@H]3[C@H](C=C[C@@H]4[C@H](C)C[C@H](C)C[C@]34C)C(=O)[C@]23C(=O)N[C@@H](C(C)C)[C@@H]3[C@H]1C
InChIInChI=1S/C27H39NO2/c1-13(2)23-21-17(6)15(4)11-20-22-18(24(29)27(20,21)25(30)28-23)8-9-19-16(5)10-14(3)12-26(19,22)7/h8-9,11,13-14,16-23H,10,12H2,1-7H3,(H,28,30)/t14-,16+,17-,18-,19+,20-,21-,22+,23-,26-,27-/m0/s1
InChIKeyMYAIFNPIHQINJU-WSBLIIRGSA-N
MW409.61 g/mol
LogP5.03
Rot. Bonds1

About (1S,2S,5R,6R,7S,10S,12S,15S,16R,18S,20S)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione

(1S,2S,5R,6R,7S,10S,12S,15S,16R,18S,20S)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione (PubChem CID 10431661) has the molecular formula C27H39NO2 and a molecular weight of 409.61 g/mol. Its IUPAC name is (1S,2S,5R,6R,7S,10S,12S,15S,16R,18S,20S)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione.

Molecular Properties

Compound Name(1S,2S,5R,6R,7S,10S,12S,15S,16R,18S,20S)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione
PubChem CID10431661
Molecular FormulaC27H39NO2
Molecular Weight409.61 g/mol
Exact Mass409.30
IUPAC Name(1S,2S,5R,6R,7S,10S,12S,15S,16R,18S,20S)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione
SMILESCC1=C[C@H]2[C@H]3[C@H](C=C[C@@H]4[C@H](C)C[C@H](C)C[C@]34C)C(=O)[C@]23C(=O)N[C@@H](C(C)C)[C@@H]3[C@H]1C
InChIInChI=1S/C27H39NO2/c1-13(2)23-21-17(6)15(4)11-20-22-18(24(29)27(20,21)25(30)28-23)8-9-19-16(5)10-14(3)12-26(19,22)7/h8-9,11,13-14,16-23H,10,12H2,1-7H3,(H,28,30)/t14-,16+,17-,18-,19+,20-,21-,22+,23-,26-,27-/m0/s1
InChIKeyMYAIFNPIHQINJU-WSBLIIRGSA-N
XLogP5.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.61
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,5R,6R,7S,10S,12S,15S,16R,18S,20S)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R,7S,10S,12S,15S,16R,18S,20S)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione?
The IUPAC name of (1S,2S,5R,6R,7S,10S,12S,15S,16R,18S,20S)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione (CID 10431661) is (1S,2S,5R,6R,7S,10S,12S,15S,16R,18S,20S)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione.
What is the SMILES notation for (1S,2S,5R,6R,7S,10S,12S,15S,16R,18S,20S)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione?
The canonical SMILES for (1S,2S,5R,6R,7S,10S,12S,15S,16R,18S,20S)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione is CC1=C[C@H]2[C@H]3[C@H](C=C[C@@H]4[C@H](C)C[C@H](C)C[C@]34C)C(=O)[C@]23C(=O)N[C@@H](C(C)C)[C@@H]3[C@H]1C.
What is the InChIKey of (1S,2S,5R,6R,7S,10S,12S,15S,16R,18S,20S)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione?
The InChIKey is MYAIFNPIHQINJU-WSBLIIRGSA-N. The full InChI is InChI=1S/C27H39NO2/c1-13(2)23-21-17(6)15(4)11-20-22-18(24(29)27(20,21)25(30)28-23)8-9-19-16(5)10-14(3)12-26(19,22)7/h8-9,11,13-14,16-23H,10,12H2,1-7H3,(H,28,30)/t14-,16+,17-,18-,19+,20-,21-,22+,23-,26-,27-/m0/s1.
What are the key properties of (1S,2S,5R,6R,7S,10S,12S,15S,16R,18S,20S)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione?
(1S,2S,5R,6R,7S,10S,12S,15S,16R,18S,20S)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione has a molecular weight of 409.61 g/mol, XLogP of 5.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R,7S,10S,12S,15S,16R,18S,20S)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione is sourced from PubChem (CID 10431661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).