(1R,6R,11S,23S)-17,19-dihydroxy-8-methyl-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione

C25H45N5O5 — CID 146116256

IUPAC(1R,6R,11S,23S)-17,19-dihydroxy-8-methyl-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione
SMILESCC(C)N1C[C@@H]2C[C@@H]1C(=O)NCC[C@H]1CN(C)CC[C@H]1CC(=O)NCCC(O)CC(O)CC(=O)N2
InChIInChI=1S/C25H45N5O5/c1-16(2)30-15-19-11-22(30)25(35)27-7-4-18-14-29(3)9-6-17(18)10-23(33)26-8-5-20(31)12-21(32)13-24(34)28-19/h16-22,31-32H,4-15H2,1-3H3,(H,26,33)(H,27,35)(H,28,34)/t17-,18-,19-,20?,21?,22+/m0/s1
InChIKeyPBNVZEFMXJHCFL-BJRHWRFNSA-N
MW495.67 g/mol
LogP-0.56
Rot. Bonds1

About (1R,6R,11S,23S)-17,19-dihydroxy-8-methyl-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione

(1R,6R,11S,23S)-17,19-dihydroxy-8-methyl-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione (PubChem CID 146116256) has the molecular formula C25H45N5O5 and a molecular weight of 495.67 g/mol. Its IUPAC name is (1R,6R,11S,23S)-17,19-dihydroxy-8-methyl-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione.

Molecular Properties

Compound Name(1R,6R,11S,23S)-17,19-dihydroxy-8-methyl-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione
PubChem CID146116256
Molecular FormulaC25H45N5O5
Molecular Weight495.67 g/mol
Exact Mass495.34
IUPAC Name(1R,6R,11S,23S)-17,19-dihydroxy-8-methyl-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione
SMILESCC(C)N1C[C@@H]2C[C@@H]1C(=O)NCC[C@H]1CN(C)CC[C@H]1CC(=O)NCCC(O)CC(O)CC(=O)N2
InChIInChI=1S/C25H45N5O5/c1-16(2)30-15-19-11-22(30)25(35)27-7-4-18-14-29(3)9-6-17(18)10-23(33)26-8-5-20(31)12-21(32)13-24(34)28-19/h16-22,31-32H,4-15H2,1-3H3,(H,26,33)(H,27,35)(H,28,34)/t17-,18-,19-,20?,21?,22+/m0/s1
InChIKeyPBNVZEFMXJHCFL-BJRHWRFNSA-N
XLogP-0.56
TPSA134.24 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 5-0.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (1R,6R,11S,23S)-17,19-dihydroxy-8-methyl-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,11S,23S)-17,19-dihydroxy-8-methyl-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione?
The IUPAC name of (1R,6R,11S,23S)-17,19-dihydroxy-8-methyl-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione (CID 146116256) is (1R,6R,11S,23S)-17,19-dihydroxy-8-methyl-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione.
What is the SMILES notation for (1R,6R,11S,23S)-17,19-dihydroxy-8-methyl-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione?
The canonical SMILES for (1R,6R,11S,23S)-17,19-dihydroxy-8-methyl-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione is CC(C)N1C[C@@H]2C[C@@H]1C(=O)NCC[C@H]1CN(C)CC[C@H]1CC(=O)NCCC(O)CC(O)CC(=O)N2.
What is the InChIKey of (1R,6R,11S,23S)-17,19-dihydroxy-8-methyl-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione?
The InChIKey is PBNVZEFMXJHCFL-BJRHWRFNSA-N. The full InChI is InChI=1S/C25H45N5O5/c1-16(2)30-15-19-11-22(30)25(35)27-7-4-18-14-29(3)9-6-17(18)10-23(33)26-8-5-20(31)12-21(32)13-24(34)28-19/h16-22,31-32H,4-15H2,1-3H3,(H,26,33)(H,27,35)(H,28,34)/t17-,18-,19-,20?,21?,22+/m0/s1.
What are the key properties of (1R,6R,11S,23S)-17,19-dihydroxy-8-methyl-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione?
(1R,6R,11S,23S)-17,19-dihydroxy-8-methyl-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione has a molecular weight of 495.67 g/mol, XLogP of -0.56, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,11S,23S)-17,19-dihydroxy-8-methyl-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione is sourced from PubChem (CID 146116256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).