(1S,4S,7R,10S,13S,16S,19S,22S,25S,28S,31S,34S)-7,25-bis(3-aminopropyl)-10,28-bis(2-methylpropyl)-4,22-di(propan-2-yl)-3,6,9,12,15,21,24,27,30,37-decazapentacyclo[29.5.2.213,16.015,19.034,37]tetracontane-2,5,8,11,14,20,23,26,29,38-decone

C50H84N12O10 — CID 155539706

IUPAC(1S,4S,7R,10S,13S,16S,19S,22S,25S,28S,31S,34S)-7,25-bis(3-aminopropyl)-10,28-bis(2-methylpropyl)-4,22-di(propan-2-yl)-3,6,9,12,15,21,24,27,30,37-decazapentacyclo[29.5.2.213,16.015,19.034,37]tetracontane-2,5,8,11,14,20,23,26,29,38-decone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CC[C@@H]3CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CC[C@@H]5CC[C@H](NC1=O)C(=O)N54)C(=O)N32
InChIInChI=1S/C50H84N12O10/c1-25(2)23-35-43(65)55-33-17-13-29-15-19-37(61(29)49(33)71)45(67)60-40(28(7)8)48(70)54-32(12-10-22-52)42(64)58-36(24-26(3)4)44(66)56-34-18-14-30-16-20-38(62(30)50(34)72)46(68)59-39(27(5)6)47(69)53-31(11-9-21-51)41(63)57-35/h25-40H,9-24,51-52H2,1-8H3,(H,53,69)(H,54,70)(H,55,65)(H,56,66)(H,57,63)(H,58,64)(H,59,68)(H,60,67)/t29-,30-,31-,32+,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
InChIKeyJOHVMFOKJHWMGT-RHTHRHNLSA-N
MW1013.30 g/mol
LogP-0.93
Rot. Bonds12

About (1S,4S,7R,10S,13S,16S,19S,22S,25S,28S,31S,34S)-7,25-bis(3-aminopropyl)-10,28-bis(2-methylpropyl)-4,22-di(propan-2-yl)-3,6,9,12,15,21,24,27,30,37-decazapentacyclo[29.5.2.213,16.015,19.034,37]tetracontane-2,5,8,11,14,20,23,26,29,38-decone

(1S,4S,7R,10S,13S,16S,19S,22S,25S,28S,31S,34S)-7,25-bis(3-aminopropyl)-10,28-bis(2-methylpropyl)-4,22-di(propan-2-yl)-3,6,9,12,15,21,24,27,30,37-decazapentacyclo[29.5.2.213,16.015,19.034,37]tetracontane-2,5,8,11,14,20,23,26,29,38-decone (PubChem CID 155539706) has the molecular formula C50H84N12O10 and a molecular weight of 1013.30 g/mol. Its IUPAC name is (1S,4S,7R,10S,13S,16S,19S,22S,25S,28S,31S,34S)-7,25-bis(3-aminopropyl)-10,28-bis(2-methylpropyl)-4,22-di(propan-2-yl)-3,6,9,12,15,21,24,27,30,37-decazapentacyclo[29.5.2.213,16.015,19.034,37]tetracontane-2,5,8,11,14,20,23,26,29,38-decone.

Molecular Properties

Compound Name(1S,4S,7R,10S,13S,16S,19S,22S,25S,28S,31S,34S)-7,25-bis(3-aminopropyl)-10,28-bis(2-methylpropyl)-4,22-di(propan-2-yl)-3,6,9,12,15,21,24,27,30,37-decazapentacyclo[29.5.2.213,16.015,19.034,37]tetracontane-2,5,8,11,14,20,23,26,29,38-decone
PubChem CID155539706
Molecular FormulaC50H84N12O10
Molecular Weight1013.30 g/mol
Exact Mass1012.64
IUPAC Name(1S,4S,7R,10S,13S,16S,19S,22S,25S,28S,31S,34S)-7,25-bis(3-aminopropyl)-10,28-bis(2-methylpropyl)-4,22-di(propan-2-yl)-3,6,9,12,15,21,24,27,30,37-decazapentacyclo[29.5.2.213,16.015,19.034,37]tetracontane-2,5,8,11,14,20,23,26,29,38-decone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CC[C@@H]3CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CC[C@@H]5CC[C@H](NC1=O)C(=O)N54)C(=O)N32
InChIInChI=1S/C50H84N12O10/c1-25(2)23-35-43(65)55-33-17-13-29-15-19-37(61(29)49(33)71)45(67)60-40(28(7)8)48(70)54-32(12-10-22-52)42(64)58-36(24-26(3)4)44(66)56-34-18-14-30-16-20-38(62(30)50(34)72)46(68)59-39(27(5)6)47(69)53-31(11-9-21-51)41(63)57-35/h25-40H,9-24,51-52H2,1-8H3,(H,53,69)(H,54,70)(H,55,65)(H,56,66)(H,57,63)(H,58,64)(H,59,68)(H,60,67)/t29-,30-,31-,32+,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
InChIKeyJOHVMFOKJHWMGT-RHTHRHNLSA-N
XLogP-0.93
TPSA325.46 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.30
LogP ≤ 5-0.93
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze (1S,4S,7R,10S,13S,16S,19S,22S,25S,28S,31S,34S)-7,25-bis(3-aminopropyl)-10,28-bis(2-methylpropyl)-4,22-di(propan-2-yl)-3,6,9,12,15,21,24,27,30,37-decazapentacyclo[29.5.2.213,16.015,19.034,37]tetracontane-2,5,8,11,14,20,23,26,29,38-decone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7R,10S,13S,16S,19S,22S,25S,28S,31S,34S)-7,25-bis(3-aminopropyl)-10,28-bis(2-methylpropyl)-4,22-di(propan-2-yl)-3,6,9,12,15,21,24,27,30,37-decazapentacyclo[29.5.2.213,16.015,19.034,37]tetracontane-2,5,8,11,14,20,23,26,29,38-decone?
The IUPAC name of (1S,4S,7R,10S,13S,16S,19S,22S,25S,28S,31S,34S)-7,25-bis(3-aminopropyl)-10,28-bis(2-methylpropyl)-4,22-di(propan-2-yl)-3,6,9,12,15,21,24,27,30,37-decazapentacyclo[29.5.2.213,16.015,19.034,37]tetracontane-2,5,8,11,14,20,23,26,29,38-decone (CID 155539706) is (1S,4S,7R,10S,13S,16S,19S,22S,25S,28S,31S,34S)-7,25-bis(3-aminopropyl)-10,28-bis(2-methylpropyl)-4,22-di(propan-2-yl)-3,6,9,12,15,21,24,27,30,37-decazapentacyclo[29.5.2.213,16.015,19.034,37]tetracontane-2,5,8,11,14,20,23,26,29,38-decone.
What is the SMILES notation for (1S,4S,7R,10S,13S,16S,19S,22S,25S,28S,31S,34S)-7,25-bis(3-aminopropyl)-10,28-bis(2-methylpropyl)-4,22-di(propan-2-yl)-3,6,9,12,15,21,24,27,30,37-decazapentacyclo[29.5.2.213,16.015,19.034,37]tetracontane-2,5,8,11,14,20,23,26,29,38-decone?
The canonical SMILES for (1S,4S,7R,10S,13S,16S,19S,22S,25S,28S,31S,34S)-7,25-bis(3-aminopropyl)-10,28-bis(2-methylpropyl)-4,22-di(propan-2-yl)-3,6,9,12,15,21,24,27,30,37-decazapentacyclo[29.5.2.213,16.015,19.034,37]tetracontane-2,5,8,11,14,20,23,26,29,38-decone is CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CC[C@@H]3CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CC[C@@H]5CC[C@H](NC1=O)C(=O)N54)C(=O)N32.
What is the InChIKey of (1S,4S,7R,10S,13S,16S,19S,22S,25S,28S,31S,34S)-7,25-bis(3-aminopropyl)-10,28-bis(2-methylpropyl)-4,22-di(propan-2-yl)-3,6,9,12,15,21,24,27,30,37-decazapentacyclo[29.5.2.213,16.015,19.034,37]tetracontane-2,5,8,11,14,20,23,26,29,38-decone?
The InChIKey is JOHVMFOKJHWMGT-RHTHRHNLSA-N. The full InChI is InChI=1S/C50H84N12O10/c1-25(2)23-35-43(65)55-33-17-13-29-15-19-37(61(29)49(33)71)45(67)60-40(28(7)8)48(70)54-32(12-10-22-52)42(64)58-36(24-26(3)4)44(66)56-34-18-14-30-16-20-38(62(30)50(34)72)46(68)59-39(27(5)6)47(69)53-31(11-9-21-51)41(63)57-35/h25-40H,9-24,51-52H2,1-8H3,(H,53,69)(H,54,70)(H,55,65)(H,56,66)(H,57,63)(H,58,64)(H,59,68)(H,60,67)/t29-,30-,31-,32+,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1.
What are the key properties of (1S,4S,7R,10S,13S,16S,19S,22S,25S,28S,31S,34S)-7,25-bis(3-aminopropyl)-10,28-bis(2-methylpropyl)-4,22-di(propan-2-yl)-3,6,9,12,15,21,24,27,30,37-decazapentacyclo[29.5.2.213,16.015,19.034,37]tetracontane-2,5,8,11,14,20,23,26,29,38-decone?
(1S,4S,7R,10S,13S,16S,19S,22S,25S,28S,31S,34S)-7,25-bis(3-aminopropyl)-10,28-bis(2-methylpropyl)-4,22-di(propan-2-yl)-3,6,9,12,15,21,24,27,30,37-decazapentacyclo[29.5.2.213,16.015,19.034,37]tetracontane-2,5,8,11,14,20,23,26,29,38-decone has a molecular weight of 1013.30 g/mol, XLogP of -0.93, 12 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7R,10S,13S,16S,19S,22S,25S,28S,31S,34S)-7,25-bis(3-aminopropyl)-10,28-bis(2-methylpropyl)-4,22-di(propan-2-yl)-3,6,9,12,15,21,24,27,30,37-decazapentacyclo[29.5.2.213,16.015,19.034,37]tetracontane-2,5,8,11,14,20,23,26,29,38-decone is sourced from PubChem (CID 155539706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).